7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C30H39N9O — CID 59496652

IUPAC7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccnc1N1CCC(NC(=O)N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)CC1
InChIInChI=1S/C30H39N9O/c1-21-4-3-10-32-28(21)38-12-8-25(9-13-38)33-30(40)39-11-7-22-5-6-23(18-24(22)20-39)26-19-27(35-29(31)34-26)37-16-14-36(2)15-17-37/h3-6,10,18-19,25H,7-9,11-17,20H2,1-2H3,(H,33,40)(H2,31,34,35)
InChIKeyMBZQBFHPEOXELI-UHFFFAOYSA-N
MW541.70 g/mol
LogP2.92
Rot. Bonds4

About 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59496652) has the molecular formula C30H39N9O and a molecular weight of 541.70 g/mol. Its IUPAC name is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59496652
Molecular FormulaC30H39N9O
Molecular Weight541.70 g/mol
Exact Mass541.33
IUPAC Name7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cccnc1N1CCC(NC(=O)N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)CC1
InChIInChI=1S/C30H39N9O/c1-21-4-3-10-32-28(21)38-12-8-25(9-13-38)33-30(40)39-11-7-22-5-6-23(18-24(22)20-39)26-19-27(35-29(31)34-26)37-16-14-36(2)15-17-37/h3-6,10,18-19,25H,7-9,11-17,20H2,1-2H3,(H,33,40)(H2,31,34,35)
InChIKeyMBZQBFHPEOXELI-UHFFFAOYSA-N
XLogP2.92
TPSA106.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59496652) is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cccnc1N1CCC(NC(=O)N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)CC1.
What is the InChIKey of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MBZQBFHPEOXELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O/c1-21-4-3-10-32-28(21)38-12-8-25(9-13-38)33-30(40)39-11-7-22-5-6-23(18-24(22)20-39)26-19-27(35-29(31)34-26)37-16-14-36(2)15-17-37/h3-6,10,18-19,25H,7-9,11-17,20H2,1-2H3,(H,33,40)(H2,31,34,35).
What are the key properties of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).