1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

C30H32FN7O4S — CID 68842410

About 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 68842410) has the molecular formula C30H32FN7O4S and a molecular weight of 605.70 g/mol. Its IUPAC name is 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
• PubChem CID: 68842410
• Molecular Formula: C30H32FN7O4S
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.22
• IUPAC Name: 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
• SMILES: Cc1cc(F)ccc1S(=O)(=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4cnn(C)c4)cc3)n2)CC1
• InChI: InChI=1S/C30H32FN7O4S/c1-19-14-22(31)6-9-25(19)43(40,41)30(10-11-30)26-15-27(38-12-13-42-18-20(38)2)36-28(35-26)21-4-7-23(8-5-21)33-29(39)34-24-16-32-37(3)17-24/h4-9,14-17,20H,10-13,18H2,1-3H3,(H2,33,34,39)/t20-/m0/s1
• InChIKey: OWHMQKCPODBTFM-FQEVSTJZSA-N
• XLogP: 4.66
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?

The IUPAC name of 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (CID 68842410) is 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

What is the SMILES notation for 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?

The canonical SMILES for 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is Cc1cc(F)ccc1S(=O)(=O)C1(c2cc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4cnn(C)c4)cc3)n2)CC1.

What is the InChIKey of 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?

The InChIKey is OWHMQKCPODBTFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32FN7O4S/c1-19-14-22(31)6-9-25(19)43(40,41)30(10-11-30)26-15-27(38-12-13-42-18-20(38)2)36-28(35-26)21-4-7-23(8-5-21)33-29(39)34-24-16-32-37(3)17-24/h4-9,14-17,20H,10-13,18H2,1-3H3,(H2,33,34,39)/t20-/m0/s1.

What are the key properties of 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?

1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 605.70 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 68842410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).