4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine

C31H47N5S — CID 170952616

About 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine

4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine (PubChem CID 170952616) has the molecular formula C31H47N5S and a molecular weight of 521.82 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine
• PubChem CID: 170952616
• Molecular Formula: C31H47N5S
• Molecular Weight: 521.82 g/mol
• Exact Mass: 521.36
• IUPAC Name: 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine
• SMILES: CCCc1cnc(Nc2ccc(SC3CC4(CCN(C(C)C)CC4)C3)cc2C)nc1N1CCCC(C)C1
• InChI: InChI=1S/C31H47N5S/c1-6-8-25-20-32-30(34-29(25)36-14-7-9-23(4)21-36)33-28-11-10-26(17-24(28)5)37-27-18-31(19-27)12-15-35(16-13-31)22(2)3/h10-11,17,20,22-23,27H,6-9,12-16,18-19,21H2,1-5H3,(H,32,33,34)
• InChIKey: KECSIJRNQKWMPI-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.82
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine?

The IUPAC name of 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine (CID 170952616) is 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine.

What is the SMILES notation for 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine?

The canonical SMILES for 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine is CCCc1cnc(Nc2ccc(SC3CC4(CCN(C(C)C)CC4)C3)cc2C)nc1N1CCCC(C)C1.

What is the InChIKey of 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine?

The InChIKey is KECSIJRNQKWMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5S/c1-6-8-25-20-32-30(34-29(25)36-14-7-9-23(4)21-36)33-28-11-10-26(17-24(28)5)37-27-18-31(19-27)12-15-35(16-13-31)22(2)3/h10-11,17,20,22-23,27H,6-9,12-16,18-19,21H2,1-5H3,(H,32,33,34).

What are the key properties of 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine?

4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine has a molecular weight of 521.82 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine is sourced from PubChem (CID 170952616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).