1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea

C27H27N7O — CID 11488124

IUPAC1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H27N7O/c1-19-9-10-22(31-27(35)30-21-7-4-8-23(16-21)34-14-2-3-15-34)17-25(19)33-26-29-13-11-24(32-26)20-6-5-12-28-18-20/h4-13,16-18H,2-3,14-15H2,1H3,(H,29,32,33)(H2,30,31,35)
InChIKeyYCCAMNPZGLARRQ-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.83
Rot. Bonds6

About 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea

1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 11488124) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID11488124
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H27N7O/c1-19-9-10-22(31-27(35)30-21-7-4-8-23(16-21)34-14-2-3-15-34)17-25(19)33-26-29-13-11-24(32-26)20-6-5-12-28-18-20/h4-13,16-18H,2-3,14-15H2,1H3,(H,29,32,33)(H2,30,31,35)
InChIKeyYCCAMNPZGLARRQ-UHFFFAOYSA-N
XLogP5.83
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea (CID 11488124) is 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is YCCAMNPZGLARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-19-9-10-22(31-27(35)30-21-7-4-8-23(16-21)34-14-2-3-15-34)17-25(19)33-26-29-13-11-24(32-26)20-6-5-12-28-18-20/h4-13,16-18H,2-3,14-15H2,1H3,(H,29,32,33)(H2,30,31,35).
What are the key properties of 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 465.56 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 11488124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).