6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C25H36N8O2 — CID 165146448

IUPAC6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cc(C)[nH]n3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H36N8O2/c1-18-15-23(30-29-18)27-24-19-16-21(34-3)22(35-14-6-9-32-7-4-5-8-32)17-20(19)26-25(28-24)33-12-10-31(2)11-13-33/h15-17H,4-14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyVDHSEZUWUOVZAQ-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.03
Rot. Bonds9

About 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 165146448) has the molecular formula C25H36N8O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID165146448
Molecular FormulaC25H36N8O2
Molecular Weight480.62 g/mol
Exact Mass480.30
IUPAC Name6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cc(C)[nH]n3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H36N8O2/c1-18-15-23(30-29-18)27-24-19-16-21(34-3)22(35-14-6-9-32-7-4-5-8-32)17-20(19)26-25(28-24)33-12-10-31(2)11-13-33/h15-17H,4-14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyVDHSEZUWUOVZAQ-UHFFFAOYSA-N
XLogP3.03
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 165146448) is 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cc(C)[nH]n3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is VDHSEZUWUOVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O2/c1-18-15-23(30-29-18)27-24-19-16-21(34-3)22(35-14-6-9-32-7-4-5-8-32)17-20(19)26-25(28-24)33-12-10-31(2)11-13-33/h15-17H,4-14H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 480.62 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 165146448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).