1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C56H57F3N12O2 — CID 158134261

IUPAC1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N6O.C28H30N6O/c29-28(30,31)21-7-3-4-19(14-21)16-23(38)15-18-8-10-22(11-9-18)33-27-32-13-12-25(35-27)34-26-17-24(36-37-26)20-5-1-2-6-20;1-19-5-4-6-21(15-19)17-24(35)16-20-9-11-23(12-10-20)30-28-29-14-13-26(32-28)31-27-18-25(33-34-27)22-7-2-3-8-22/h3-4,7-14,17,20H,1-2,5-6,15-16H2,(H3,32,33,34,35,36,37);4-6,9-15,18,22H,2-3,7-8,16-17H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyFTDQUCNPTCCYGJ-UHFFFAOYSA-N
MW987.15 g/mol
LogP12.72
Rot. Bonds18

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 158134261) has the molecular formula C56H57F3N12O2 and a molecular weight of 987.15 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID158134261
Molecular FormulaC56H57F3N12O2
Molecular Weight987.15 g/mol
Exact Mass986.47
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N6O.C28H30N6O/c29-28(30,31)21-7-3-4-19(14-21)16-23(38)15-18-8-10-22(11-9-18)33-27-32-13-12-25(35-27)34-26-17-24(36-37-26)20-5-1-2-6-20;1-19-5-4-6-21(15-19)17-24(35)16-20-9-11-23(12-10-20)30-28-29-14-13-26(32-28)31-27-18-25(33-34-27)22-7-2-3-8-22/h3-4,7-14,17,20H,1-2,5-6,15-16H2,(H3,32,33,34,35,36,37);4-6,9-15,18,22H,2-3,7-8,16-17H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyFTDQUCNPTCCYGJ-UHFFFAOYSA-N
XLogP12.72
TPSA191.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.15
LogP ≤ 512.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Related Compounds

2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166626541
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166627612
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166628713
N-(2-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166628965
2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166630342
N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166630518
N-(3-fluoro-4-methylphenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166631831
N-(2-fluorophenyl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166632933
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-fluorophenyl)acetamide
CID 166636039
4-(2,5-dimethyl-4-(4-(5-methyl-1H-pyrazol-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)cyclohexanone
CID 44621123
4-(5-fluoro-2-methyl-4-(4-(5-methyl-1H-pyrazol-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)cyclohexanone
CID 58257099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 158134261) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is Cc1cccc(CC(=O)Cc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is FTDQUCNPTCCYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O.C28H30N6O/c29-28(30,31)21-7-3-4-19(14-21)16-23(38)15-18-8-10-22(11-9-18)33-27-32-13-12-25(35-27)34-26-17-24(36-37-26)20-5-1-2-6-20;1-19-5-4-6-21(15-19)17-24(35)16-20-9-11-23(12-10-20)30-28-29-14-13-26(32-28)31-27-18-25(33-34-27)22-7-2-3-8-22/h3-4,7-14,17,20H,1-2,5-6,15-16H2,(H3,32,33,34,35,36,37);4-6,9-15,18,22H,2-3,7-8,16-17H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 987.15 g/mol, XLogP of 12.72, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 158134261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).