1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C26H36FN5O5S — CID 87596418

About 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 87596418) has the molecular formula C26H36FN5O5S and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 87596418
• Molecular Formula: C26H36FN5O5S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C2(S(=O)(=O)CCC(C)(C)O)CC2)nc(-c2ccc(NC(=O)NCCF)cc2)n1
• InChI: InChI=1S/C26H36FN5O5S/c1-18-17-37-14-13-32(18)22-16-21(26(8-9-26)38(35,36)15-10-25(2,3)34)30-23(31-22)19-4-6-20(7-5-19)29-24(33)28-12-11-27/h4-7,16,18,34H,8-15,17H2,1-3H3,(H2,28,29,33)/t18-/m0/s1
• InChIKey: YLWBIIYDIQRJPH-SFHVURJKSA-N
• XLogP: 3.02
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 87596418) is 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)CCC(C)(C)O)CC2)nc(-c2ccc(NC(=O)NCCF)cc2)n1.

What is the InChIKey of 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?

The InChIKey is YLWBIIYDIQRJPH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H36FN5O5S/c1-18-17-37-14-13-32(18)22-16-21(26(8-9-26)38(35,36)15-10-25(2,3)34)30-23(31-22)19-4-6-20(7-5-19)29-24(33)28-12-11-27/h4-7,16,18,34H,8-15,17H2,1-3H3,(H2,28,29,33)/t18-/m0/s1.

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

1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 549.67 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87596418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).