4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide

C30H38N8O — CID 46701524

IUPAC4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide
SMILESCN1CCN(c2cc(N3CCc4ccc(N5CCC(c6ccc(C(N)=O)cc6)CC5)cc4C3)nc(N)n2)CC1
InChIInChI=1S/C30H38N8O/c1-35-14-16-37(17-15-35)27-19-28(34-30(32)33-27)38-13-10-22-6-7-26(18-25(22)20-38)36-11-8-23(9-12-36)21-2-4-24(5-3-21)29(31)39/h2-7,18-19,23H,8-17,20H2,1H3,(H2,31,39)(H2,32,33,34)
InChIKeyQXQMJQDUKBYMQG-UHFFFAOYSA-N
MW526.69 g/mol
LogP2.86
Rot. Bonds5

About 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide

4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide (PubChem CID 46701524) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide
PubChem CID46701524
Molecular FormulaC30H38N8O
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide
SMILESCN1CCN(c2cc(N3CCc4ccc(N5CCC(c6ccc(C(N)=O)cc6)CC5)cc4C3)nc(N)n2)CC1
InChIInChI=1S/C30H38N8O/c1-35-14-16-37(17-15-35)27-19-28(34-30(32)33-27)38-13-10-22-6-7-26(18-25(22)20-38)36-11-8-23(9-12-36)21-2-4-24(5-3-21)29(31)39/h2-7,18-19,23H,8-17,20H2,1H3,(H2,31,39)(H2,32,33,34)
InChIKeyQXQMJQDUKBYMQG-UHFFFAOYSA-N
XLogP2.86
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide (CID 46701524) is 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide is CN1CCN(c2cc(N3CCc4ccc(N5CCC(c6ccc(C(N)=O)cc6)CC5)cc4C3)nc(N)n2)CC1.
What is the InChIKey of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide?
The InChIKey is QXQMJQDUKBYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c1-35-14-16-37(17-15-35)27-19-28(34-30(32)33-27)38-13-10-22-6-7-26(18-25(22)20-38)36-11-8-23(9-12-36)21-2-4-24(5-3-21)29(31)39/h2-7,18-19,23H,8-17,20H2,1H3,(H2,31,39)(H2,32,33,34).
What are the key properties of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide?
4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide has a molecular weight of 526.69 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 46701524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).