N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C29H40N6O3 — CID 162644019

IUPACN-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H40N6O3/c1-36-26-17-24-25(18-27(26)37-16-8-14-35-12-5-2-6-13-35)32-21-33-28(24)34-23-19-30-29(31-20-23)38-15-7-11-22-9-3-4-10-22/h17-22H,2-16H2,1H3,(H,32,33,34)
InChIKeyQIRBYYSKWYYQEJ-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.78
Rot. Bonds13

About N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 162644019) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID162644019
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC NameN-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C29H40N6O3/c1-36-26-17-24-25(18-27(26)37-16-8-14-35-12-5-2-6-13-35)32-21-33-28(24)34-23-19-30-29(31-20-23)38-15-7-11-22-9-3-4-10-22/h17-22H,2-16H2,1H3,(H,32,33,34)
InChIKeyQIRBYYSKWYYQEJ-UHFFFAOYSA-N
XLogP5.78
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.78
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 N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 162644019) is N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is QIRBYYSKWYYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-36-26-17-24-25(18-27(26)37-16-8-14-35-12-5-2-6-13-35)32-21-33-28(24)34-23-19-30-29(31-20-23)38-15-7-11-22-9-3-4-10-22/h17-22H,2-16H2,1H3,(H,32,33,34).
What are the key properties of N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 520.68 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 162644019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).