3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C34H28N10O2 — CID 166857083

IUPAC3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCOc1cc(-c2nc(Nc3ccc(N(C(=O)NCc4ccccc4)c4ccc(-c5cnn(C)c5)cn4)cc3)ncc2C#N)ccn1
InChIInChI=1S/C34H28N10O2/c1-43-22-27(21-40-43)25-8-13-30(37-19-25)44(34(45)39-18-23-6-4-3-5-7-23)29-11-9-28(10-12-29)41-33-38-20-26(17-35)32(42-33)24-14-15-36-31(16-24)46-2/h3-16,19-22H,18H2,1-2H3,(H,39,45)(H,38,41,42)
InChIKeyKXDLPPZGPWQEJM-UHFFFAOYSA-N
MW608.67 g/mol
LogP6.01
Rot. Bonds9

About 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 166857083) has the molecular formula C34H28N10O2 and a molecular weight of 608.67 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
PubChem CID166857083
Molecular FormulaC34H28N10O2
Molecular Weight608.67 g/mol
Exact Mass608.24
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCOc1cc(-c2nc(Nc3ccc(N(C(=O)NCc4ccccc4)c4ccc(-c5cnn(C)c5)cn4)cc3)ncc2C#N)ccn1
InChIInChI=1S/C34H28N10O2/c1-43-22-27(21-40-43)25-8-13-30(37-19-25)44(34(45)39-18-23-6-4-3-5-7-23)29-11-9-28(10-12-29)41-33-38-20-26(17-35)32(42-33)24-14-15-36-31(16-24)46-2/h3-16,19-22H,18H2,1-2H3,(H,39,45)(H,38,41,42)
InChIKeyKXDLPPZGPWQEJM-UHFFFAOYSA-N
XLogP6.01
TPSA146.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

3-benzyl-1-[4-[[5-cyano-4-[6-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 166857253
3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 166857125
3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 166857158
3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 177290611
3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 139534891
3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 164620208
3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 162484775
3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 139550276
3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 139550302
3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 167358526
3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 167358530
3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 175622040

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 166857083) is 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is COc1cc(-c2nc(Nc3ccc(N(C(=O)NCc4ccccc4)c4ccc(-c5cnn(C)c5)cn4)cc3)ncc2C#N)ccn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is KXDLPPZGPWQEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N10O2/c1-43-22-27(21-40-43)25-8-13-30(37-19-25)44(34(45)39-18-23-6-4-3-5-7-23)29-11-9-28(10-12-29)41-33-38-20-26(17-35)32(42-33)24-14-15-36-31(16-24)46-2/h3-16,19-22H,18H2,1-2H3,(H,39,45)(H,38,41,42).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 608.67 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[[5-cyano-4-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 166857083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).