6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C35H51N7O2 — CID 53315877

IUPAC6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(c4ccccc4)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C35H51N7O2/c1-27(2)40-20-13-28(14-21-40)36-34-30-25-32(43-3)33(44-24-10-17-39-15-7-8-16-39)26-31(30)37-35(38-34)42-19-9-18-41(22-23-42)29-11-5-4-6-12-29/h4-6,11-12,25-28H,7-10,13-24H2,1-3H3,(H,36,37,38)
InChIKeyOGFPSLBZTDPHOJ-UHFFFAOYSA-N
MW601.84 g/mol
LogP5.50
Rot. Bonds11

About 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315877) has the molecular formula C35H51N7O2 and a molecular weight of 601.84 g/mol. Its IUPAC name is 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID53315877
Molecular FormulaC35H51N7O2
Molecular Weight601.84 g/mol
Exact Mass601.41
IUPAC Name6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(c4ccccc4)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C35H51N7O2/c1-27(2)40-20-13-28(14-21-40)36-34-30-25-32(43-3)33(44-24-10-17-39-15-7-8-16-39)26-31(30)37-35(38-34)42-19-9-18-41(22-23-42)29-11-5-4-6-12-29/h4-6,11-12,25-28H,7-10,13-24H2,1-3H3,(H,36,37,38)
InChIKeyOGFPSLBZTDPHOJ-UHFFFAOYSA-N
XLogP5.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 53315877) is 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(c4ccccc4)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is OGFPSLBZTDPHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O2/c1-27(2)40-20-13-28(14-21-40)36-34-30-25-32(43-3)33(44-24-10-17-39-15-7-8-16-39)26-31(30)37-35(38-34)42-19-9-18-41(22-23-42)29-11-5-4-6-12-29/h4-6,11-12,25-28H,7-10,13-24H2,1-3H3,(H,36,37,38).
What are the key properties of 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 601.84 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-phenyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).