5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

C30H33N9O — CID 46701256

IUPAC5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
SMILESCN1CCN(c2cc(N3CCc4ccc(-c5ccc(C(=O)NCc6ccccn6)nc5)cc4C3)nc(N)n2)CC1
InChIInChI=1S/C30H33N9O/c1-37-12-14-38(15-13-37)27-17-28(36-30(31)35-27)39-11-9-21-5-6-22(16-24(21)20-39)23-7-8-26(33-18-23)29(40)34-19-25-4-2-3-10-32-25/h2-8,10,16-18H,9,11-15,19-20H2,1H3,(H,34,40)(H2,31,35,36)
InChIKeySIORTHLIQQANPT-UHFFFAOYSA-N
MW535.66 g/mol
LogP2.76
Rot. Bonds6

About 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 46701256) has the molecular formula C30H33N9O and a molecular weight of 535.66 g/mol. Its IUPAC name is 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
PubChem CID46701256
Molecular FormulaC30H33N9O
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
SMILESCN1CCN(c2cc(N3CCc4ccc(-c5ccc(C(=O)NCc6ccccn6)nc5)cc4C3)nc(N)n2)CC1
InChIInChI=1S/C30H33N9O/c1-37-12-14-38(15-13-37)27-17-28(36-30(31)35-27)39-11-9-21-5-6-22(16-24(21)20-39)23-7-8-26(33-18-23)29(40)34-19-25-4-2-3-10-32-25/h2-8,10,16-18H,9,11-15,19-20H2,1H3,(H,34,40)(H2,31,35,36)
InChIKeySIORTHLIQQANPT-UHFFFAOYSA-N
XLogP2.76
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide (CID 46701256) is 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide is CN1CCN(c2cc(N3CCc4ccc(-c5ccc(C(=O)NCc6ccccn6)nc5)cc4C3)nc(N)n2)CC1.
What is the InChIKey of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is SIORTHLIQQANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O/c1-37-12-14-38(15-13-37)27-17-28(36-30(31)35-27)39-11-9-21-5-6-22(16-24(21)20-39)23-7-8-26(33-18-23)29(40)34-19-25-4-2-3-10-32-25/h2-8,10,16-18H,9,11-15,19-20H2,1H3,(H,34,40)(H2,31,35,36).
What are the key properties of 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide?
5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 535.66 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 46701256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).