1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

C28H42N6O4S — CID 57462702

About 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 57462702) has the molecular formula C28H42N6O4S and a molecular weight of 558.75 g/mol. Its IUPAC name is 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
• PubChem CID: 57462702
• Molecular Formula: C28H42N6O4S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.30
• IUPAC Name: 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CCCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
• InChI: InChI=1S/C28H42N6O4S/c1-20-19-38-17-16-34(20)25-18-24(28(2,3)39(36,37)23-8-6-7-9-23)31-26(32-25)21-10-12-22(13-11-21)30-27(35)29-14-15-33(4)5/h10-13,18,20,23H,6-9,14-17,19H2,1-5H3,(H2,29,30,35)/t20-/m0/s1
• InChIKey: OFILJRWGRWBGQU-FQEVSTJZSA-N
• XLogP: 3.64
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The IUPAC name of 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (CID 57462702) is 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

What is the SMILES notation for 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The canonical SMILES for 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CCCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1.

What is the InChIKey of 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

The InChIKey is OFILJRWGRWBGQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H42N6O4S/c1-20-19-38-17-16-34(20)25-18-24(28(2,3)39(36,37)23-8-6-7-9-23)31-26(32-25)21-10-12-22(13-11-21)30-27(35)29-14-15-33(4)5/h10-13,18,20,23H,6-9,14-17,19H2,1-5H3,(H2,29,30,35)/t20-/m0/s1.

What are the key properties of 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?

1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 558.75 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 57462702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).