6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C28H41N7O — CID 155566143

IUPAC6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C28H41N7O/c1-32-11-7-15-35(19-18-32)28-30-25-20-22(8-6-14-34-12-4-5-13-34)26(36-3)21-24(25)27(31-28)29-23-9-16-33(2)17-10-23/h20-21,23H,4-5,7,9-19H2,1-3H3,(H,29,30,31)
InChIKeySJRUKFZRLQHAEM-UHFFFAOYSA-N
MW491.68 g/mol
LogP2.73
Rot. Bonds5

About 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 155566143) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID155566143
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C28H41N7O/c1-32-11-7-15-35(19-18-32)28-30-25-20-22(8-6-14-34-12-4-5-13-34)26(36-3)21-24(25)27(31-28)29-23-9-16-33(2)17-10-23/h20-21,23H,4-5,7,9-19H2,1-3H3,(H,29,30,31)
InChIKeySJRUKFZRLQHAEM-UHFFFAOYSA-N
XLogP2.73
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 155566143) is 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)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-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is SJRUKFZRLQHAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O/c1-32-11-7-15-35(19-18-32)28-30-25-20-22(8-6-14-34-12-4-5-13-34)26(36-3)21-24(25)27(31-28)29-23-9-16-33(2)17-10-23/h20-21,23H,4-5,7,9-19H2,1-3H3,(H,29,30,31).
What are the key properties of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 491.68 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 155566143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).