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

C26H32N8O — CID 59496666

IUPAC7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1)c1cccnc1
InChIInChI=1S/C26H32N8O/c1-18(21-4-3-8-28-16-21)29-26(35)34-9-7-19-5-6-20(14-22(19)17-34)23-15-24(31-25(27)30-23)33-12-10-32(2)11-13-33/h3-6,8,14-16,18H,7,9-13,17H2,1-2H3,(H,29,35)(H2,27,30,31)
InChIKeyGVKOYSGOHQHYRC-UHFFFAOYSA-N
MW472.60 g/mol
LogP2.70
Rot. Bonds4

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

7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59496666) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59496666
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(NC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1)c1cccnc1
InChIInChI=1S/C26H32N8O/c1-18(21-4-3-8-28-16-21)29-26(35)34-9-7-19-5-6-20(14-22(19)17-34)23-15-24(31-25(27)30-23)33-12-10-32(2)11-13-33/h3-6,8,14-16,18H,7,9-13,17H2,1-2H3,(H,29,35)(H2,27,30,31)
InChIKeyGVKOYSGOHQHYRC-UHFFFAOYSA-N
XLogP2.70
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59496666) is 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-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-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(NC(=O)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1)c1cccnc1.
What is the InChIKey of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GVKOYSGOHQHYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-18(21-4-3-8-28-16-21)29-26(35)34-9-7-19-5-6-20(14-22(19)17-34)23-15-24(31-25(27)30-23)33-12-10-32(2)11-13-33/h3-6,8,14-16,18H,7,9-13,17H2,1-2H3,(H,29,35)(H2,27,30,31).
What are the key properties of 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 472.60 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59496666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).