N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C117H116Cl5N29O13 — CID 160587933

IUPACN-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCC(CO)NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC(CO)CO)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC1CCCCC1O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C27H29ClN6O3.C24H25ClN6O4.C24H25ClN6O3.C21H17ClN6O.C21H20ClN5O2/c28-19-15-29-27(34-24(19)31-20-5-1-2-6-21(20)32-25(36)16-9-10-16)30-18-13-11-17(12-14-18)26(37)33-22-7-3-4-8-23(22)35;25-18-11-26-24(28-16-9-7-15(8-10-16)22(34)27-17(12-32)13-33)31-21(18)29-19-3-1-2-4-20(19)30-23(35)14-5-6-14;1-14(13-32)27-22(33)16-8-10-17(11-9-16)28-24-26-12-18(25)21(31-24)29-19-4-2-3-5-20(19)30-23(34)15-6-7-15;22-16-12-24-21(25-15-9-5-13(11-23)6-10-15)28-19(16)26-17-3-1-2-4-18(17)27-20(29)14-7-8-14;1-29-15-10-8-14(9-11-15)24-21-23-12-16(22)19(27-21)25-17-4-2-3-5-18(17)26-20(28)13-6-7-13/h1-2,5-6,11-16,22-23,35H,3-4,7-10H2,(H,32,36)(H,33,37)(H2,29,30,31,34);1-4,7-11,14,17,32-33H,5-6,12-13H2,(H,27,34)(H,30,35)(H2,26,28,29,31);2-5,8-12,14-15,32H,6-7,13H2,1H3,(H,27,33)(H,30,34)(H2,26,28,29,31);1-6,9-10,12,14H,7-8H2,(H,27,29)(H2,24,25,26,28);2-5,8-13H,6-7H2,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyRCQBMKANHSNMJV-UHFFFAOYSA-N
MW2313.67 g/mol
LogP21.94
Rot. Bonds40

About N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 160587933) has the molecular formula C117H116Cl5N29O13 and a molecular weight of 2313.67 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID160587933
Molecular FormulaC117H116Cl5N29O13
Molecular Weight2313.67 g/mol
Exact Mass2309.78
IUPAC NameN-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCC(CO)NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC(CO)CO)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC1CCCCC1O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C27H29ClN6O3.C24H25ClN6O4.C24H25ClN6O3.C21H17ClN6O.C21H20ClN5O2/c28-19-15-29-27(34-24(19)31-20-5-1-2-6-21(20)32-25(36)16-9-10-16)30-18-13-11-17(12-14-18)26(37)33-22-7-3-4-8-23(22)35;25-18-11-26-24(28-16-9-7-15(8-10-16)22(34)27-17(12-32)13-33)31-21(18)29-19-3-1-2-4-20(19)30-23(35)14-5-6-14;1-14(13-32)27-22(33)16-8-10-17(11-9-16)28-24-26-12-18(25)21(31-24)29-19-4-2-3-5-20(19)30-23(34)15-6-7-15;22-16-12-24-21(25-15-9-5-13(11-23)6-10-15)28-19(16)26-17-3-1-2-4-18(17)27-20(29)14-7-8-14;1-29-15-10-8-14(9-11-15)24-21-23-12-16(22)19(27-21)25-17-4-2-3-5-18(17)26-20(28)13-6-7-13/h1-2,5-6,11-16,22-23,35H,3-4,7-10H2,(H,32,36)(H,33,37)(H2,29,30,31,34);1-4,7-11,14,17,32-33H,5-6,12-13H2,(H,27,34)(H,30,35)(H2,26,28,29,31);2-5,8-12,14-15,32H,6-7,13H2,1H3,(H,27,33)(H,30,34)(H2,26,28,29,31);1-6,9-10,12,14H,7-8H2,(H,27,29)(H2,24,25,26,28);2-5,8-13H,6-7H2,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyRCQBMKANHSNMJV-UHFFFAOYSA-N
XLogP21.94
TPSA595.94 Ų
H-Bond Donors22
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms164
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002313.67
LogP ≤ 521.94
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1034

Analyze N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 160587933) is N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is CC(CO)NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC(CO)CO)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.O=C(NC1CCCCC1O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.
What is the InChIKey of N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is RCQBMKANHSNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3.C24H25ClN6O4.C24H25ClN6O3.C21H17ClN6O.C21H20ClN5O2/c28-19-15-29-27(34-24(19)31-20-5-1-2-6-21(20)32-25(36)16-9-10-16)30-18-13-11-17(12-14-18)26(37)33-22-7-3-4-8-23(22)35;25-18-11-26-24(28-16-9-7-15(8-10-16)22(34)27-17(12-32)13-33)31-21(18)29-19-3-1-2-4-20(19)30-23(35)14-5-6-14;1-14(13-32)27-22(33)16-8-10-17(11-9-16)28-24-26-12-18(25)21(31-24)29-19-4-2-3-5-20(19)30-23(34)15-6-7-15;22-16-12-24-21(25-15-9-5-13(11-23)6-10-15)28-19(16)26-17-3-1-2-4-18(17)27-20(29)14-7-8-14;1-29-15-10-8-14(9-11-15)24-21-23-12-16(22)19(27-21)25-17-4-2-3-5-18(17)26-20(28)13-6-7-13/h1-2,5-6,11-16,22-23,35H,3-4,7-10H2,(H,32,36)(H,33,37)(H2,29,30,31,34);1-4,7-11,14,17,32-33H,5-6,12-13H2,(H,27,34)(H,30,35)(H2,26,28,29,31);2-5,8-12,14-15,32H,6-7,13H2,1H3,(H,27,33)(H,30,34)(H2,26,28,29,31);1-6,9-10,12,14H,7-8H2,(H,27,29)(H2,24,25,26,28);2-5,8-13H,6-7H2,1H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 2313.67 g/mol, XLogP of 21.94, 40 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1,3-dihydroxypropan-2-yl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-(1-hydroxypropan-2-yl)benzamide;N-[2-[[5-chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 160587933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).