1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea

C28H33N7O5S — CID 71004481

IUPAC1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
SMILESCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H33N7O5S/c1-20-24(27(36)34-12-14-35(15-13-34)41(2,38)39)31-25(32-26(20)33-16-18-40-19-17-33)21-8-10-23(11-9-21)30-28(37)29-22-6-4-3-5-7-22/h3-11H,12-19H2,1-2H3,(H2,29,30,37)
InChIKeyLUJMJBQHIQDPRC-UHFFFAOYSA-N
MW579.68 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea

1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea (PubChem CID 71004481) has the molecular formula C28H33N7O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
PubChem CID71004481
Molecular FormulaC28H33N7O5S
Molecular Weight579.68 g/mol
Exact Mass579.23
IUPAC Name1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
SMILESCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H33N7O5S/c1-20-24(27(36)34-12-14-35(15-13-34)41(2,38)39)31-25(32-26(20)33-16-18-40-19-17-33)21-8-10-23(11-9-21)30-28(37)29-22-6-4-3-5-7-22/h3-11H,12-19H2,1-2H3,(H2,29,30,37)
InChIKeyLUJMJBQHIQDPRC-UHFFFAOYSA-N
XLogP2.65
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea 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-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea (CID 71004481) is 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea is Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
The InChIKey is LUJMJBQHIQDPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5S/c1-20-24(27(36)34-12-14-35(15-13-34)41(2,38)39)31-25(32-26(20)33-16-18-40-19-17-33)21-8-10-23(11-9-21)30-28(37)29-22-6-4-3-5-7-22/h3-11H,12-19H2,1-2H3,(H2,29,30,37).
What are the key properties of 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea has a molecular weight of 579.68 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 71004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).