1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea

C53H58N16O2 — CID 163441820

IUPAC1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.Cc1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1
InChIInChI=1S/C27H30N8O.C26H28N8O/c1-17-6-5-9-22(14-17)31-27(36)30-21-12-10-20(11-13-21)29-26-28-18(2)15-24(33-26)32-25-16-23(34-35-25)19-7-3-4-8-19;1-17-5-4-8-21(15-17)30-26(35)29-20-11-9-19(10-12-20)28-25-27-14-13-23(32-25)31-24-16-22(33-34-24)18-6-2-3-7-18/h5-6,9-16,19H,3-4,7-8H2,1-2H3,(H2,30,31,36)(H3,28,29,32,33,34,35);4-5,8-16,18H,2-3,6-7H2,1H3,(H2,29,30,35)(H3,27,28,31,32,33,34)
InChIKeyAZFLWVASVWAHAE-UHFFFAOYSA-N
MW951.16 g/mol
LogP12.90
Rot. Bonds14

About 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea (PubChem CID 163441820) has the molecular formula C53H58N16O2 and a molecular weight of 951.16 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
PubChem CID163441820
Molecular FormulaC53H58N16O2
Molecular Weight951.16 g/mol
Exact Mass950.49
IUPAC Name1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.Cc1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1
InChIInChI=1S/C27H30N8O.C26H28N8O/c1-17-6-5-9-22(14-17)31-27(36)30-21-12-10-20(11-13-21)29-26-28-18(2)15-24(33-26)32-25-16-23(34-35-25)19-7-3-4-8-19;1-17-5-4-8-21(15-17)30-26(35)29-20-11-9-19(10-12-20)28-25-27-14-13-23(32-25)31-24-16-22(33-34-24)18-6-2-3-7-18/h5-6,9-16,19H,3-4,7-8H2,1-2H3,(H2,30,31,36)(H3,28,29,32,33,34,35);4-5,8-16,18H,2-3,6-7H2,1H3,(H2,29,30,35)(H3,27,28,31,32,33,34)
InChIKeyAZFLWVASVWAHAE-UHFFFAOYSA-N
XLogP12.90
TPSA239.30 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.16
LogP ≤ 512.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118888845
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-methylbenzamide;2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(3-methylphenyl)ethanone;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)propan-2-one;1-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;methane
CID 160943857
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine
CID 143702251
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294
2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 45111333
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866982
1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866983
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
CID 59758135
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
CID 162616929

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea (CID 163441820) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.Cc1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)cc2)c1.
What is the InChIKey of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is AZFLWVASVWAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O.C26H28N8O/c1-17-6-5-9-22(14-17)31-27(36)30-21-12-10-20(11-13-21)29-26-28-18(2)15-24(33-26)32-25-16-23(34-35-25)19-7-3-4-8-19;1-17-5-4-8-21(15-17)30-26(35)29-20-11-9-19(10-12-20)28-25-27-14-13-23(32-25)31-24-16-22(33-34-24)18-6-2-3-7-18/h5-6,9-16,19H,3-4,7-8H2,1-2H3,(H2,30,31,36)(H3,28,29,32,33,34,35);4-5,8-16,18H,2-3,6-7H2,1H3,(H2,29,30,35)(H3,27,28,31,32,33,34).
What are the key properties of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea?
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 951.16 g/mol, XLogP of 12.90, 14 rotatable bonds, 10 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]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 163441820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).