N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C23H25ClN4O4 — CID 10276115

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H25ClN4O4/c1-29-19-11-15-17(12-20(19)30-10-4-9-28-7-2-3-8-28)25-13-26-23(15)27-21-16(24)5-6-18-22(21)32-14-31-18/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,25,26,27)
InChIKeyULKTVLPBTPXRFB-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.63
Rot. Bonds8

About N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 10276115) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID10276115
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H25ClN4O4/c1-29-19-11-15-17(12-20(19)30-10-4-9-28-7-2-3-8-28)25-13-26-23(15)27-21-16(24)5-6-18-22(21)32-14-31-18/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,25,26,27)
InChIKeyULKTVLPBTPXRFB-UHFFFAOYSA-N
XLogP4.63
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 123631
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5-Chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene
CID 165430654
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
CID 4913175
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 5329011
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(pyrrolidin-1-yl)ethoxy]quinazolin-4-amine
CID 5329018
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(morpholin-4-yl)ethoxy]quinazolin-4-amine
CID 5329019
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CID 5329020
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[4-(morpholin-4-yl)butoxy]quinazolin-4-amine
CID 5329021
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-{2-[2-(morpholin-4-yl)ethoxy]ethoxy}quinazolin-4-amine
CID 5329022
Anilinoquinazoline deriv. 27
CID 5329025

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 10276115) is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is ULKTVLPBTPXRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-29-19-11-15-17(12-20(19)30-10-4-9-28-7-2-3-8-28)25-13-26-23(15)27-21-16(24)5-6-18-22(21)32-14-31-18/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,25,26,27).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 456.93 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 10276115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).