8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one

C27H36N8O4S — CID 126704348

About 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (PubChem CID 126704348) has the molecular formula C27H36N8O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.

Molecular Properties

• Compound Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
• PubChem CID: 126704348
• Molecular Formula: C27H36N8O4S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.26
• IUPAC Name: 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
• SMILES: CCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
• InChI: InChI=1S/C27H36N8O4S/c1-4-40(37,38)34-11-9-17(10-12-34)13-28-24-27(36)35(16(2)18-5-6-18)25-20(32-24)14-29-23(33-25)21-22(19-7-8-19)30-15-31-26(21)39-3/h14-19H,4-13H2,1-3H3,(H,28,32)/t16-/m0/s1
• InChIKey: GBFGILOCOMWKQM-INIZCTEOSA-N
• XLogP: 2.97
• TPSA: 145.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?

The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (CID 126704348) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.

What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?

The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is CCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1.

What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?

The InChIKey is GBFGILOCOMWKQM-INIZCTEOSA-N. The full InChI is InChI=1S/C27H36N8O4S/c1-4-40(37,38)34-11-9-17(10-12-34)13-28-24-27(36)35(16(2)18-5-6-18)25-20(32-24)14-29-23(33-25)21-22(19-7-8-19)30-15-31-26(21)39-3/h14-19H,4-13H2,1-3H3,(H,28,32)/t16-/m0/s1.

What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one has a molecular weight of 568.70 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 126704348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).