(3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol

C17H22N4OS — CID 95775354

About (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol

(3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol (PubChem CID 95775354) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

• Compound Name: (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol
• PubChem CID: 95775354
• Molecular Formula: C17H22N4OS
• Molecular Weight: 330.46 g/mol
• Exact Mass: 330.15
• IUPAC Name: (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol
• SMILES: CSC[C@@H](CCO)Nc1nc(-c2ccccn2)nc2c1CCC2
• InChI: InChI=1S/C17H22N4OS/c1-23-11-12(8-10-22)19-16-13-5-4-7-14(13)20-17(21-16)15-6-2-3-9-18-15/h2-3,6,9,12,22H,4-5,7-8,10-11H2,1H3,(H,19,20,21)/t12-/m1/s1
• InChIKey: VJGOFSMLOJAXLD-GFCCVEGCSA-N
• XLogP: 2.55
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol?

The IUPAC name of (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol (CID 95775354) is (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol.

What is the SMILES notation for (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol?

The canonical SMILES for (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol is CSC[C@@H](CCO)Nc1nc(-c2ccccn2)nc2c1CCC2.

What is the InChIKey of (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol?

The InChIKey is VJGOFSMLOJAXLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-23-11-12(8-10-22)19-16-13-5-4-7-14(13)20-17(21-16)15-6-2-3-9-18-15/h2-3,6,9,12,22H,4-5,7-8,10-11H2,1H3,(H,19,20,21)/t12-/m1/s1.

What are the key properties of (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol?

(3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 330.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-methylsulfanyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 95775354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).