1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea

C23H20ClN7O — CID 122316239

IUPAC1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ncn2)c1
InChIInChI=1S/C23H20ClN7O/c1-15-10-11-25-20(12-15)31-22-13-21(26-14-27-22)28-17-6-8-19(9-7-17)30-23(32)29-18-4-2-16(24)3-5-18/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyPCUMBCHWDSQGKL-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.96
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea

1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122316239) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122316239
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ncn2)c1
InChIInChI=1S/C23H20ClN7O/c1-15-10-11-25-20(12-15)31-22-13-21(26-14-27-22)28-17-6-8-19(9-7-17)30-23(32)29-18-4-2-16(24)3-5-18/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyPCUMBCHWDSQGKL-UHFFFAOYSA-N
XLogP5.96
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316271
1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316253
N-(4-chlorophenyl)-4-methylpyridin-2-amine
CID 53414585
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316210
3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316462
3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122316488
N-(4-chlorophenyl)-4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 122349382
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]furan-3-carboxamide
CID 122316373
5-methyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122316412
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122316347
1-(3-chloro-4-fluorophenyl)-3-(4-methyl-2-pyridinyl)urea
CID 970486

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (CID 122316239) is 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ncn2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is PCUMBCHWDSQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-15-10-11-25-20(12-15)31-22-13-21(26-14-27-22)28-17-6-8-19(9-7-17)30-23(32)29-18-4-2-16(24)3-5-18/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 445.91 g/mol, XLogP of 5.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122316239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).