1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C27H29FN6O3S — CID 143741924

About 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 143741924) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 143741924
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C2(S(=O)c3cncc(F)c3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
• InChI: InChI=1S/C27H29FN6O3S/c1-17-16-37-11-10-34(17)24-13-23(27(8-9-27)38(36)22-12-19(28)14-29-15-22)32-25(33-24)18-2-4-20(5-3-18)30-26(35)31-21-6-7-21/h2-5,12-15,17,21H,6-11,16H2,1H3,(H2,30,31,35)/t17-,38?/m0/s1
• InChIKey: CPLJBSGHBYEAHE-FLDWNXGXSA-N
• XLogP: 3.98
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 143741924) is 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C2(S(=O)c3cncc(F)c3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.

What is the InChIKey of 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The InChIKey is CPLJBSGHBYEAHE-FLDWNXGXSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-17-16-37-11-10-34(17)24-13-23(27(8-9-27)38(36)22-12-19(28)14-29-15-22)32-25(33-24)18-2-4-20(5-3-18)30-26(35)31-21-6-7-21/h2-5,12-15,17,21H,6-11,16H2,1H3,(H2,30,31,35)/t17-,38?/m0/s1.

What are the key properties of 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 536.63 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 143741924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).