N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen

C70H85F4N21O3S4 — CID 158101254

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Oc3ccc4nc(C)sc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCCC5)C4)n3)ccc2n1.Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28N8S.C23H22F4N6OS2.C22H23N7O2S.6H2/c1-16-5-6-18-12-20(7-8-21(18)26-16)34-25-28-22(27-23-11-17(2)30-31-23)13-24(29-25)33-14-19(15-33)32-9-3-4-10-32;1-13-10-28-20(35-13)30-17-8-18(33-11-22(24,12-33)14-2-3-14)32-21(31-17)36-16-6-4-15(5-7-16)29-19(34)9-23(25,26)27;1-12-7-19(28-27-12)24-18-9-20(29-10-22(30,11-29)14-3-4-14)26-21(25-18)31-15-5-6-16-17(8-15)32-13(2)23-16;;;;;;/h5-8,11-13,19H,3-4,9-10,14-15H2,1-2H3,(H2,27,28,29,30,31);4-8,10,14H,2-3,9,11-12H2,1H3,(H,29,34)(H,28,30,31,32);5-9,14,30H,3-4,10-11H2,1-2H3,(H2,24,25,26,27,28);6*1H
InChIKeyFPGZGXFHZQCDTG-UHFFFAOYSA-N
MW1472.85 g/mol
LogP15.91
Rot. Bonds20

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 158101254) has the molecular formula C70H85F4N21O3S4 and a molecular weight of 1472.85 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
PubChem CID158101254
Molecular FormulaC70H85F4N21O3S4
Molecular Weight1472.85 g/mol
Exact Mass1471.60
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Oc3ccc4nc(C)sc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCCC5)C4)n3)ccc2n1.Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28N8S.C23H22F4N6OS2.C22H23N7O2S.6H2/c1-16-5-6-18-12-20(7-8-21(18)26-16)34-25-28-22(27-23-11-17(2)30-31-23)13-24(29-25)33-14-19(15-33)32-9-3-4-10-32;1-13-10-28-20(35-13)30-17-8-18(33-11-22(24,12-33)14-2-3-14)32-21(31-17)36-16-6-4-15(5-7-16)29-19(34)9-23(25,26)27;1-12-7-19(28-27-12)24-18-9-20(29-10-22(30,11-29)14-3-4-14)26-21(25-18)31-15-5-6-16-17(8-15)32-13(2)23-16;;;;;;/h5-8,11-13,19H,3-4,9-10,14-15H2,1-2H3,(H2,27,28,29,30,31);4-8,10,14H,2-3,9,11-12H2,1H3,(H,29,34)(H,28,30,31,32);5-9,14,30H,3-4,10-11H2,1-2H3,(H2,24,25,26,27,28);6*1H
InChIKeyFPGZGXFHZQCDTG-UHFFFAOYSA-N
XLogP15.91
TPSA280.98 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001472.85
LogP ≤ 515.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen with MolForge

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Related Compounds

5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-4,4,4-trifluorobutan-2-one;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 157061718
5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide;1-cyclopropyl-3-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclobutan-1-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 160185414
2-N-(1,3-benzothiazol-6-yl)-4-N-indazol-1-yl-2-N-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine;4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-5,6-dimethylpyrimidine-2,4-diamine;2-N-ethyl-2-N-(2-phenylethyl)-4-N-pyrazol-1-ylquinazoline-2,4-diamine;N-[4-(methoxymethyl)pyrazol-1-yl]-2-(3-methoxyphenyl)sulfanylquinazolin-4-amine;N-[4-[4-[(4-methylpyrazol-1-yl)amino]quinazolin-2-yl]oxyphenyl]acetamide
CID 160626567

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen (CID 158101254) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Oc3ccc4nc(C)sc4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(N5CCCC5)C4)n3)ccc2n1.Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is FPGZGXFHZQCDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8S.C23H22F4N6OS2.C22H23N7O2S.6H2/c1-16-5-6-18-12-20(7-8-21(18)26-16)34-25-28-22(27-23-11-17(2)30-31-23)13-24(29-25)33-14-19(15-33)32-9-3-4-10-32;1-13-10-28-20(35-13)30-17-8-18(33-11-22(24,12-33)14-2-3-14)32-21(31-17)36-16-6-4-15(5-7-16)29-19(34)9-23(25,26)27;1-12-7-19(28-27-12)24-18-9-20(29-10-22(30,11-29)14-3-4-14)26-21(25-18)31-15-5-6-16-17(8-15)32-13(2)23-16;;;;;;/h5-8,11-13,19H,3-4,9-10,14-15H2,1-2H3,(H2,27,28,29,30,31);4-8,10,14H,2-3,9,11-12H2,1H3,(H,29,34)(H,28,30,31,32);5-9,14,30H,3-4,10-11H2,1-2H3,(H2,24,25,26,27,28);6*1H.
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 1472.85 g/mol, XLogP of 15.91, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;3-cyclopropyl-1-[2-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 158101254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).