N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine

C25H28ClFN4O2 — CID 68968717

IUPACN-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(OCC4CCCC4)c(OCC4CCCN4)cc23)cc1Cl
InChIInChI=1S/C25H28ClFN4O2/c26-20-10-17(7-8-21(20)27)31-25-19-11-23(33-14-18-6-3-9-28-18)24(12-22(19)29-15-30-25)32-13-16-4-1-2-5-16/h7-8,10-12,15-16,18,28H,1-6,9,13-14H2,(H,29,30,31)
InChIKeyGVWLHLGHXAYIJO-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.87
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine (PubChem CID 68968717) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
PubChem CID68968717
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(OCC4CCCC4)c(OCC4CCCN4)cc23)cc1Cl
InChIInChI=1S/C25H28ClFN4O2/c26-20-10-17(7-8-21(20)27)31-25-19-11-23(33-14-18-6-3-9-28-18)24(12-22(19)29-15-30-25)32-13-16-4-1-2-5-16/h7-8,10-12,15-16,18,28H,1-6,9,13-14H2,(H,29,30,31)
InChIKeyGVWLHLGHXAYIJO-UHFFFAOYSA-N
XLogP5.87
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68675397
4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
CID 18762732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one
CID 22995787
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one
CID 142693643
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine (CID 68968717) is N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine is Fc1ccc(Nc2ncnc3cc(OCC4CCCC4)c(OCC4CCCN4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine?
The InChIKey is GVWLHLGHXAYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c26-20-10-17(7-8-21(20)27)31-25-19-11-23(33-14-18-6-3-9-28-18)24(12-22(19)29-15-30-25)32-13-16-4-1-2-5-16/h7-8,10-12,15-16,18,28H,1-6,9,13-14H2,(H,29,30,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine has a molecular weight of 470.98 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 68968717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).