(8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

C22H32N6 — CID 138501640

IUPAC(8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)[C@@H](C)C2)n1
InChIInChI=1S/C22H32N6/c1-16-14-28(12-11-26(16)3)21-13-19(24-17(2)25-21)15-27(4)20-9-5-7-18-8-6-10-23-22(18)20/h6,8,10,13,16,20H,5,7,9,11-12,14-15H2,1-4H3/t16-,20-/m0/s1
InChIKeyLZMLDTRNPXORID-JXFKEZNVSA-N
MW380.54 g/mol
LogP2.83
Rot. Bonds4

About (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138501640) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID138501640
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name(8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)[C@@H](C)C2)n1
InChIInChI=1S/C22H32N6/c1-16-14-28(12-11-26(16)3)21-13-19(24-17(2)25-21)15-27(4)20-9-5-7-18-8-6-10-23-22(18)20/h6,8,10,13,16,20H,5,7,9,11-12,14-15H2,1-4H3/t16-,20-/m0/s1
InChIKeyLZMLDTRNPXORID-JXFKEZNVSA-N
XLogP2.83
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine (CID 138501640) is (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine is Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)[C@@H](C)C2)n1.
What is the InChIKey of (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is LZMLDTRNPXORID-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H32N6/c1-16-14-28(12-11-26(16)3)21-13-19(24-17(2)25-21)15-27(4)20-9-5-7-18-8-6-10-23-22(18)20/h6,8,10,13,16,20H,5,7,9,11-12,14-15H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 380.54 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138501640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).