4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide

C22H21ClN6O2 — CID 24997694

IUPAC4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C22H21ClN6O2/c1-24-20(30)13-8-10-15(11-9-13)26-22-25-12-16(23)19(29-22)27-17-4-2-3-5-18(17)28-21(31)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,24,30)(H,28,31)(H2,25,26,27,29)
InChIKeyLPKTVJIWOPAHRI-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.33
Rot. Bonds7

About 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 24997694) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID24997694
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C22H21ClN6O2/c1-24-20(30)13-8-10-15(11-9-13)26-22-25-12-16(23)19(29-22)27-17-4-2-3-5-18(17)28-21(31)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,24,30)(H,28,31)(H2,25,26,27,29)
InChIKeyLPKTVJIWOPAHRI-UHFFFAOYSA-N
XLogP4.33
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880304
N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 89059562
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
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880348
N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880321
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 177379658
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 24997694) is 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C3CC3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is LPKTVJIWOPAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-24-20(30)13-8-10-15(11-9-13)26-22-25-12-16(23)19(29-22)27-17-4-2-3-5-18(17)28-21(31)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,24,30)(H,28,31)(H2,25,26,27,29).
What are the key properties of 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 436.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 24997694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).