1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea

C28H29N7O4S2 — CID 67303636

IUPAC1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea
SMILESCSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H29N7O4S2/c1-40-25-24(20-4-3-13-29-18-20)32-26(33-27(25)35-14-16-39-17-15-35)19-5-7-21(8-6-19)30-28(36)31-22-9-11-23(12-10-22)34-41(2,37)38/h3-13,18,34H,14-17H2,1-2H3,(H2,30,31,36)
InChIKeyXDEJGZCBBNQVMS-UHFFFAOYSA-N
MW591.72 g/mol
LogP4.78
Rot. Bonds8

About 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea

1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 67303636) has the molecular formula C28H29N7O4S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea
PubChem CID67303636
Molecular FormulaC28H29N7O4S2
Molecular Weight591.72 g/mol
Exact Mass591.17
IUPAC Name1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea
SMILESCSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H29N7O4S2/c1-40-25-24(20-4-3-13-29-18-20)32-26(33-27(25)35-14-16-39-17-15-35)19-5-7-21(8-6-19)30-28(36)31-22-9-11-23(12-10-22)34-41(2,37)38/h3-13,18,34H,14-17H2,1-2H3,(H2,30,31,36)
InChIKeyXDEJGZCBBNQVMS-UHFFFAOYSA-N
XLogP4.78
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea (CID 67303636) is 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea is CSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3ccc(NS(C)(=O)=O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is XDEJGZCBBNQVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4S2/c1-40-25-24(20-4-3-13-29-18-20)32-26(33-27(25)35-14-16-39-17-15-35)19-5-7-21(8-6-19)30-28(36)31-22-9-11-23(12-10-22)34-41(2,37)38/h3-13,18,34H,14-17H2,1-2H3,(H2,30,31,36).
What are the key properties of 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea?
1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 591.72 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methanesulfonamido)phenyl]-3-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 67303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).