N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine

C18H14Cl2F2N4 — CID 166539742

IUPACN-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
SMILESFc1c(Nc2ncnc3ccc([C@@]4(F)CCNC4)cc23)ccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2F2N4/c19-12-2-4-14(16(21)15(12)20)26-17-11-7-10(18(22)5-6-23-8-18)1-3-13(11)24-9-25-17/h1-4,7,9,23H,5-6,8H2,(H,24,25,26)/t18-/m1/s1
InChIKeyHJBHAHDBFVSZBK-GOSISDBHSA-N
MW395.24 g/mol
LogP4.98
Rot. Bonds3

About N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine

N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine (PubChem CID 166539742) has the molecular formula C18H14Cl2F2N4 and a molecular weight of 395.24 g/mol. Its IUPAC name is N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
PubChem CID166539742
Molecular FormulaC18H14Cl2F2N4
Molecular Weight395.24 g/mol
Exact Mass394.06
IUPAC NameN-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
SMILESFc1c(Nc2ncnc3ccc([C@@]4(F)CCNC4)cc23)ccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2F2N4/c19-12-2-4-14(16(21)15(12)20)26-17-11-7-10(18(22)5-6-23-8-18)1-3-13(11)24-9-25-17/h1-4,7,9,23H,5-6,8H2,(H,24,25,26)/t18-/m1/s1
InChIKeyHJBHAHDBFVSZBK-GOSISDBHSA-N
XLogP4.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166539801
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 166538617
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538761
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
CID 155669690
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol
CID 156797223
N-(3,4-dichloro-2-fluorophenyl)-6-[(3R)-piperidin-3-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540129
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
CID 166540162
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
CID 44542523
4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 156532083
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine?
The IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine (CID 166539742) is N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine.
What is the SMILES notation for N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine?
The canonical SMILES for N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine is Fc1c(Nc2ncnc3ccc([C@@]4(F)CCNC4)cc23)ccc(Cl)c1Cl.
What is the InChIKey of N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine?
The InChIKey is HJBHAHDBFVSZBK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14Cl2F2N4/c19-12-2-4-14(16(21)15(12)20)26-17-11-7-10(18(22)5-6-23-8-18)1-3-13(11)24-9-25-17/h1-4,7,9,23H,5-6,8H2,(H,24,25,26)/t18-/m1/s1.
What are the key properties of N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine?
N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine has a molecular weight of 395.24 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine is sourced from PubChem (CID 166539742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).