4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid

C24H30N6O2 — CID 138491839

IUPAC4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid
SMILESCc1nc(CN(CCCC(=O)O)c2cccc3cccnc23)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H30N6O2/c1-18-26-20(16-22(27-18)29-14-12-28(2)13-15-29)17-30(11-5-9-23(31)32)21-8-3-6-19-7-4-10-25-24(19)21/h3-4,6-8,10,16H,5,9,11-15,17H2,1-2H3,(H,31,32)
InChIKeyMGCZHSNVSQPWNY-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.96
Rot. Bonds8

About 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid

4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid (PubChem CID 138491839) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid
PubChem CID138491839
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid
SMILESCc1nc(CN(CCCC(=O)O)c2cccc3cccnc23)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H30N6O2/c1-18-26-20(16-22(27-18)29-14-12-28(2)13-15-29)17-30(11-5-9-23(31)32)21-8-3-6-19-7-4-10-25-24(19)21/h3-4,6-8,10,16H,5,9,11-15,17H2,1-2H3,(H,31,32)
InChIKeyMGCZHSNVSQPWNY-UHFFFAOYSA-N
XLogP2.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid?
The IUPAC name of 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid (CID 138491839) is 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid is Cc1nc(CN(CCCC(=O)O)c2cccc3cccnc23)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid?
The InChIKey is MGCZHSNVSQPWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-18-26-20(16-22(27-18)29-14-12-28(2)13-15-29)17-30(11-5-9-23(31)32)21-8-3-6-19-7-4-10-25-24(19)21/h3-4,6-8,10,16H,5,9,11-15,17H2,1-2H3,(H,31,32).
What are the key properties of 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid?
4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid has a molecular weight of 434.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-quinolin-8-ylamino]butanoic acid is sourced from PubChem (CID 138491839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).