1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea

C27H28N8O3 — CID 59198143

IUPAC1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCOc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4ccc(N5CCOCC5)nc4)ccc3C)n2)c1
InChIInChI=1S/C27H28N8O3/c1-18-3-4-20(31-27(36)32-21-5-6-25(30-16-21)35-9-11-38-12-10-35)14-24(18)34-26-29-8-7-23(33-26)19-13-22(37-2)17-28-15-19/h3-8,13-17H,9-12H2,1-2H3,(H,29,33,34)(H2,31,32,36)
InChIKeyHXIUFAPOIOHXAS-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.47
Rot. Bonds7

About 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea

1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 59198143) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
PubChem CID59198143
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCOc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4ccc(N5CCOCC5)nc4)ccc3C)n2)c1
InChIInChI=1S/C27H28N8O3/c1-18-3-4-20(31-27(36)32-21-5-6-25(30-16-21)35-9-11-38-12-10-35)14-24(18)34-26-29-8-7-23(33-26)19-13-22(37-2)17-28-15-19/h3-8,13-17H,9-12H2,1-2H3,(H,29,33,34)(H2,31,32,36)
InChIKeyHXIUFAPOIOHXAS-UHFFFAOYSA-N
XLogP4.47
TPSA126.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (CID 59198143) is 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is COc1cncc(-c2ccnc(Nc3cc(NC(=O)Nc4ccc(N5CCOCC5)nc4)ccc3C)n2)c1.
What is the InChIKey of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The InChIKey is HXIUFAPOIOHXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-18-3-4-20(31-27(36)32-21-5-6-25(30-16-21)35-9-11-38-12-10-35)14-24(18)34-26-29-8-7-23(33-26)19-13-22(37-2)17-28-15-19/h3-8,13-17H,9-12H2,1-2H3,(H,29,33,34)(H2,31,32,36).
What are the key properties of 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 512.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 59198143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).