N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C21H31N7 — CID 138501448

IUPACN-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCNc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H31N7/c1-22-21-24-17(14-19(25-21)28-12-10-26(2)11-13-28)15-27(3)18-8-4-6-16-7-5-9-23-20(16)18/h5,7,9,14,18H,4,6,8,10-13,15H2,1-3H3,(H,22,24,25)
InChIKeyVPTBGXKTPWWLAX-UHFFFAOYSA-N
MW381.53 g/mol
LogP2.17
Rot. Bonds5

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

N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138501448) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID138501448
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC NameN-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCNc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H31N7/c1-22-21-24-17(14-19(25-21)28-12-10-26(2)11-13-28)15-27(3)18-8-4-6-16-7-5-9-23-20(16)18/h5,7,9,14,18H,4,6,8,10-13,15H2,1-3H3,(H,22,24,25)
InChIKeyVPTBGXKTPWWLAX-UHFFFAOYSA-N
XLogP2.17
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 138501448) is N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CNc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1.
What is the InChIKey of N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is VPTBGXKTPWWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-22-21-24-17(14-19(25-21)28-12-10-26(2)11-13-28)15-27(3)18-8-4-6-16-7-5-9-23-20(16)18/h5,7,9,14,18H,4,6,8,10-13,15H2,1-3H3,(H,22,24,25).
What are the key properties of N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 381.53 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(methylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138501448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).