(8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C25H37N7 — CID 138501518

About (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138501518) has the molecular formula C25H37N7 and a molecular weight of 435.62 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 138501518
• Molecular Formula: C25H37N7
• Molecular Weight: 435.62 g/mol
• Exact Mass: 435.31
• IUPAC Name: (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCC(N3CCNCC3)CC2)n1
• InChI: InChI=1S/C25H37N7/c1-19-28-21(18-30(2)23-7-3-5-20-6-4-10-27-25(20)23)17-24(29-19)32-13-8-22(9-14-32)31-15-11-26-12-16-31/h4,6,10,17,22-23,26H,3,5,7-9,11-16,18H2,1-2H3/t23-/m0/s1
• InChIKey: GAMWWOVAQBAYIF-QHCPKHFHSA-N
• XLogP: 2.56
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 138501518) is (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCC(N3CCNCC3)CC2)n1.

What is the InChIKey of (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is GAMWWOVAQBAYIF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N7/c1-19-28-21(18-30(2)23-7-3-5-20-6-4-10-27-25(20)23)17-24(29-19)32-13-8-22(9-14-32)31-15-11-26-12-16-31/h4,6,10,17,22-23,26H,3,5,7-9,11-16,18H2,1-2H3/t23-/m0/s1.

What are the key properties of (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

(8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 435.62 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-methyl-N-[[2-methyl-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138501518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).