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

C50H47F3N14O2 — CID 158222279

IUPAC1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(NC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)c1.O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N6O.C24H24N8O/c27-26(28,29)19-3-1-2-17(12-19)14-21(36)13-16-4-8-20(9-5-16)31-25-30-11-10-23(33-25)32-24-15-22(34-35-24)18-6-7-18;1-15-4-2-5-17(12-15)27-24(33)28-19-7-3-6-18(13-19)26-23-25-11-10-21(30-23)29-22-14-20(31-32-22)16-8-9-16/h1-5,8-12,15,18H,6-7,13-14H2,(H3,30,31,32,33,34,35);2-7,10-14,16H,8-9H2,1H3,(H2,27,28,33)(H3,25,26,29,30,31,32)
InChIKeyGDJNZUNYMPSGCH-UHFFFAOYSA-N
MW933.02 g/mol
LogP11.45
Rot. Bonds16

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

1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 158222279) has the molecular formula C50H47F3N14O2 and a molecular weight of 933.02 g/mol. Its IUPAC name is 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID158222279
Molecular FormulaC50H47F3N14O2
Molecular Weight933.02 g/mol
Exact Mass932.40
IUPAC Name1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1cccc(NC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)c1.O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N6O.C24H24N8O/c27-26(28,29)19-3-1-2-17(12-19)14-21(36)13-16-4-8-20(9-5-16)31-25-30-11-10-23(33-25)32-24-15-22(34-35-24)18-6-7-18;1-15-4-2-5-17(12-15)27-24(33)28-19-7-3-6-18(13-19)26-23-25-11-10-21(30-23)29-22-14-20(31-32-22)16-8-9-16/h1-5,8-12,15,18H,6-7,13-14H2,(H3,30,31,32,33,34,35);2-7,10-14,16H,8-9H2,1H3,(H2,27,28,33)(H3,25,26,29,30,31,32)
InChIKeyGDJNZUNYMPSGCH-UHFFFAOYSA-N
XLogP11.45
TPSA215.24 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.02
LogP ≤ 511.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-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
2,6-difluoro-N-[3-[3-[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529357
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide
CID 122190501
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
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-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
2,6-difluoro-N-[3-[3-[2-[4-(1H-pyrazol-3-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 135925089
N-(3-(4-(3-cyclopropyl-1H-pyrazol-5-ylamino)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 45111182
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 58579740

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 158222279) is 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is Cc1cccc(NC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)c1.O=C(Cc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is GDJNZUNYMPSGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O.C24H24N8O/c27-26(28,29)19-3-1-2-17(12-19)14-21(36)13-16-4-8-20(9-5-16)31-25-30-11-10-23(33-25)32-24-15-22(34-35-24)18-6-7-18;1-15-4-2-5-17(12-15)27-24(33)28-19-7-3-6-18(13-19)26-23-25-11-10-21(30-23)29-22-14-20(31-32-22)16-8-9-16/h1-5,8-12,15,18H,6-7,13-14H2,(H3,30,31,32,33,34,35);2-7,10-14,16H,8-9H2,1H3,(H2,27,28,33)(H3,25,26,29,30,31,32).
What are the key properties of 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 933.02 g/mol, XLogP of 11.45, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 158222279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).