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

C24H22ClN7O — CID 122316271

IUPAC1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(C)cc4Cl)cc3)ncn2)c1
InChIInChI=1S/C24H22ClN7O/c1-15-3-8-20(19(25)11-15)31-24(33)30-18-6-4-17(5-7-18)29-22-13-23(28-14-27-22)32-21-12-16(2)9-10-26-21/h3-14H,1-2H3,(H2,30,31,33)(H2,26,27,28,29,32)
InChIKeyKBDLTVVERFUJGE-UHFFFAOYSA-N
MW459.94 g/mol
LogP6.27
Rot. Bonds6

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

1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122316271) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122316271
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(C)cc4Cl)cc3)ncn2)c1
InChIInChI=1S/C24H22ClN7O/c1-15-3-8-20(19(25)11-15)31-24(33)30-18-6-4-17(5-7-18)29-22-13-23(28-14-27-22)32-21-12-16(2)9-10-26-21/h3-14H,1-2H3,(H2,30,31,33)(H2,26,27,28,29,32)
InChIKeyKBDLTVVERFUJGE-UHFFFAOYSA-N
XLogP6.27
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316253
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
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
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122316949
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
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122316364
3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122316488

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (CID 122316271) is 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(C)cc4Cl)cc3)ncn2)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is KBDLTVVERFUJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-15-3-8-20(19(25)11-15)31-24(33)30-18-6-4-17(5-7-18)29-22-13-23(28-14-27-22)32-21-12-16(2)9-10-26-21/h3-14H,1-2H3,(H2,30,31,33)(H2,26,27,28,29,32).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 459.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122316271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).