6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C29H47N7O2 — CID 46901623

IUPAC6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H47N7O2/c1-33-11-7-15-36(19-18-33)29-31-25-22-27(38-20-8-14-35-12-5-4-6-13-35)26(37-3)21-24(25)28(32-29)30-23-9-16-34(2)17-10-23/h21-23H,4-20H2,1-3H3,(H,30,31,32)
InChIKeyVSKQPWCCYSFMOY-UHFFFAOYSA-N
MW525.74 g/mol
LogP3.54
Rot. Bonds9

About 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 46901623) has the molecular formula C29H47N7O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID46901623
Molecular FormulaC29H47N7O2
Molecular Weight525.74 g/mol
Exact Mass525.38
IUPAC Name6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H47N7O2/c1-33-11-7-15-36(19-18-33)29-31-25-22-27(38-20-8-14-35-12-5-4-6-13-35)26(37-3)21-24(25)28(32-29)30-23-9-16-34(2)17-10-23/h21-23H,4-20H2,1-3H3,(H,30,31,32)
InChIKeyVSKQPWCCYSFMOY-UHFFFAOYSA-N
XLogP3.54
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 46901623) is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1.
What is the InChIKey of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is VSKQPWCCYSFMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O2/c1-33-11-7-15-36(19-18-33)29-31-25-22-27(38-20-8-14-35-12-5-4-6-13-35)26(37-3)21-24(25)28(32-29)30-23-9-16-34(2)17-10-23/h21-23H,4-20H2,1-3H3,(H,30,31,32).
What are the key properties of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 525.74 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 46901623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).