N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine

C31H33ClN6 — CID 57396049

About N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine

N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine (PubChem CID 57396049) has the molecular formula C31H33ClN6 and a molecular weight of 525.10 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine
• PubChem CID: 57396049
• Molecular Formula: C31H33ClN6
• Molecular Weight: 525.10 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine
• SMILES: C[C@H](Nc1cc(N2CCCC(N3CCc4c(cccc4-c4cccnc4)C3)C2)ncn1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H33ClN6/c1-22(23-9-11-26(32)12-10-23)36-30-17-31(35-21-34-30)38-15-4-7-27(20-38)37-16-13-29-25(19-37)5-2-8-28(29)24-6-3-14-33-18-24/h2-3,5-6,8-12,14,17-18,21-22,27H,4,7,13,15-16,19-20H2,1H3,(H,34,35,36)/t22-,27?/m0/s1
• InChIKey: FJAVFDVEPOTXLF-YMQLSTQVSA-N
• XLogP: 6.39
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.10
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine (CID 57396049) is N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine is C[C@H](Nc1cc(N2CCCC(N3CCc4c(cccc4-c4cccnc4)C3)C2)ncn1)c1ccc(Cl)cc1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine?

The InChIKey is FJAVFDVEPOTXLF-YMQLSTQVSA-N. The full InChI is InChI=1S/C31H33ClN6/c1-22(23-9-11-26(32)12-10-23)36-30-17-31(35-21-34-30)38-15-4-7-27(20-38)37-16-13-29-25(19-37)5-2-8-28(29)24-6-3-14-33-18-24/h2-3,5-6,8-12,14,17-18,21-22,27H,4,7,13,15-16,19-20H2,1H3,(H,34,35,36)/t22-,27?/m0/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine?

N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 525.10 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 57396049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).