1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea

C27H29N7O4 — CID 122316946

IUPAC1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)nc(C)n3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H29N7O4/c1-16-10-11-28-23(12-16)34-25-15-24(29-17(2)30-25)31-18-6-8-19(9-7-18)32-27(35)33-20-13-21(36-3)26(38-5)22(14-20)37-4/h6-15H,1-5H3,(H2,32,33,35)(H2,28,29,30,31,34)
InChIKeyFNWZERIIIJRTCT-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.65
Rot. Bonds9

About 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 122316946) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID122316946
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)nc(C)n3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H29N7O4/c1-16-10-11-28-23(12-16)34-25-15-24(29-17(2)30-25)31-18-6-8-19(9-7-18)32-27(35)33-20-13-21(36-3)26(38-5)22(14-20)37-4/h6-15H,1-5H3,(H2,32,33,35)(H2,28,29,30,31,34)
InChIKeyFNWZERIIIJRTCT-UHFFFAOYSA-N
XLogP5.65
TPSA131.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122316949
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide
CID 122316756
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-naphthalen-1-ylacetamide
CID 122316768
3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316726
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
CID 122316843
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
2-(2-fluorophenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316808
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzothiophene-2-carboxamide
CID 122316823
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316419

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 122316946) is 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)nc(C)n3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is FNWZERIIIJRTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-16-10-11-28-23(12-16)34-25-15-24(29-17(2)30-25)31-18-6-8-19(9-7-18)32-27(35)33-20-13-21(36-3)26(38-5)22(14-20)37-4/h6-15H,1-5H3,(H2,32,33,35)(H2,28,29,30,31,34).
What are the key properties of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 515.57 g/mol, XLogP of 5.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 122316946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).