4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide

C28H27N7O3S — CID 67295446

IUPAC4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCSc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H27N7O3S/c1-39-24-23(18-10-12-30-13-11-18)33-26(34-27(24)35-14-16-38-17-15-35)20-4-8-22(9-5-20)32-28(37)31-21-6-2-19(3-7-21)25(29)36/h2-13H,14-17H2,1H3,(H2,29,36)(H2,31,32,37)
InChIKeyZMULUGHLOBKVSA-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.51
Rot. Bonds7

About 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide

4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 67295446) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID67295446
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCSc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H27N7O3S/c1-39-24-23(18-10-12-30-13-11-18)33-26(34-27(24)35-14-16-38-17-15-35)20-4-8-22(9-5-20)32-28(37)31-21-6-2-19(3-7-21)25(29)36/h2-13H,14-17H2,1H3,(H2,29,36)(H2,31,32,37)
InChIKeyZMULUGHLOBKVSA-UHFFFAOYSA-N
XLogP4.51
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide 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 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide (CID 67295446) is 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide is CSc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is ZMULUGHLOBKVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-39-24-23(18-10-12-30-13-11-18)33-26(34-27(24)35-14-16-38-17-15-35)20-4-8-22(9-5-20)32-28(37)31-21-6-2-19(3-7-21)25(29)36/h2-13H,14-17H2,1H3,(H2,29,36)(H2,31,32,37).
What are the key properties of 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 541.64 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 67295446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).