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

C30H49N7O2 — CID 53315811

IUPAC6-methoxy-2-(4-methyl-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(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H49N7O2/c1-23(2)36-16-9-24(10-17-36)31-29-25-21-27(38-4)28(39-20-8-14-35-12-5-6-13-35)22-26(25)32-30(33-29)37-15-7-11-34(3)18-19-37/h21-24H,5-20H2,1-4H3,(H,31,32,33)
InChIKeyOGVKUDUEUSWORS-UHFFFAOYSA-N
MW539.77 g/mol
LogP3.93
Rot. Bonds10

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

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315811) has the molecular formula C30H49N7O2 and a molecular weight of 539.77 g/mol. Its IUPAC name is 6-methoxy-2-(4-methyl-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-methyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID53315811
Molecular FormulaC30H49N7O2
Molecular Weight539.77 g/mol
Exact Mass539.39
IUPAC Name6-methoxy-2-(4-methyl-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(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H49N7O2/c1-23(2)36-16-9-24(10-17-36)31-29-25-21-27(38-4)28(39-20-8-14-35-12-5-6-13-35)22-26(25)32-30(33-29)37-15-7-11-34(3)18-19-37/h21-24H,5-20H2,1-4H3,(H,31,32,33)
InChIKeyOGVKUDUEUSWORS-UHFFFAOYSA-N
XLogP3.93
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.77
LogP ≤ 53.93
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-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 53315811) is 6-methoxy-2-(4-methyl-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-methyl-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-methyl-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(C)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is OGVKUDUEUSWORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N7O2/c1-23(2)36-16-9-24(10-17-36)31-29-25-21-27(38-4)28(39-20-8-14-35-12-5-6-13-35)22-26(25)32-30(33-29)37-15-7-11-34(3)18-19-37/h21-24H,5-20H2,1-4H3,(H,31,32,33).
What are the key properties of 6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
6-methoxy-2-(4-methyl-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 539.77 g/mol, XLogP of 3.93, 10 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-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).