1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea

C26H32N6O4S2 — CID 68843180

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 68843180) has the molecular formula C26H32N6O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 68843180
• Molecular Formula: C26H32N6O4S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.19
• IUPAC Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: Cc1csc(S(=O)(=O)C2CC2c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC(C)C)cc3)n2)n1
• InChI: InChI=1S/C26H32N6O4S2/c1-15(2)27-25(33)29-19-7-5-18(6-8-19)24-30-21(12-23(31-24)32-9-10-36-13-17(32)4)20-11-22(20)38(34,35)26-28-16(3)14-37-26/h5-8,12,14-15,17,20,22H,9-11,13H2,1-4H3,(H2,27,29,33)/t17-,20?,22?/m0/s1
• InChIKey: GDWFHJSDQHJHIK-RYHLMMNBSA-N
• XLogP: 3.99
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea (CID 68843180) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is Cc1csc(S(=O)(=O)C2CC2c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC(C)C)cc3)n2)n1.

What is the InChIKey of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is GDWFHJSDQHJHIK-RYHLMMNBSA-N. The full InChI is InChI=1S/C26H32N6O4S2/c1-15(2)27-25(33)29-19-7-5-18(6-8-19)24-30-21(12-23(31-24)32-9-10-36-13-17(32)4)20-11-22(20)38(34,35)26-28-16(3)14-37-26/h5-8,12,14-15,17,20,22H,9-11,13H2,1-4H3,(H2,27,29,33)/t17-,20?,22?/m0/s1.

What are the key properties of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea?

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 556.71 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 68843180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).