1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea

C28H32N8O4S2 — CID 91421248

About 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea

1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea (PubChem CID 91421248) has the molecular formula C28H32N8O4S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
• PubChem CID: 91421248
• Molecular Formula: C28H32N8O4S2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
• SMILES: Cc1nc(C)c(S(=O)(=O)C2(c3cc(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5cn[nH]c5C)cc4)n3)CC2)s1
• InChI: InChI=1S/C28H32N8O4S2/c1-16-15-40-12-11-36(16)24-13-23(28(9-10-28)42(38,39)26-18(3)30-19(4)41-26)33-25(34-24)20-5-7-21(8-6-20)31-27(37)32-22-14-29-35-17(22)2/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,29,35)(H2,31,32,37)/t16-/m0/s1
• InChIKey: ABKUYKCOLOJTPR-INIZCTEOSA-N
• XLogP: 4.58
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?

The IUPAC name of 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea (CID 91421248) is 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea.

What is the SMILES notation for 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?

The canonical SMILES for 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea is Cc1nc(C)c(S(=O)(=O)C2(c3cc(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)Nc5cn[nH]c5C)cc4)n3)CC2)s1.

What is the InChIKey of 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?

The InChIKey is ABKUYKCOLOJTPR-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32N8O4S2/c1-16-15-40-12-11-36(16)24-13-23(28(9-10-28)42(38,39)26-18(3)30-19(4)41-26)33-25(34-24)20-5-7-21(8-6-20)31-27(37)32-22-14-29-35-17(22)2/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,29,35)(H2,31,32,37)/t16-/m0/s1.

What are the key properties of 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?

1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea has a molecular weight of 608.75 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea is sourced from PubChem (CID 91421248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).