4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine

C22H22F2N6 — CID 150465763

IUPAC4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine
SMILESC[C@H](/N=C1\Nc2cc(F)ccc2C(N)(c2cc(C3CC3)[nH]n2)N1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N6/c1-12(13-4-6-15(23)7-5-13)26-21-27-19-10-16(24)8-9-17(19)22(25,28-21)20-11-18(29-30-20)14-2-3-14/h4-12,14H,2-3,25H2,1H3,(H,29,30)(H2,26,27,28)/t12-,22?/m0/s1
InChIKeyHQSVGQINNVBACI-BJDAYTSDSA-N
MW408.46 g/mol
LogP3.86
Rot. Bonds4

About 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine

4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine (PubChem CID 150465763) has the molecular formula C22H22F2N6 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine
PubChem CID150465763
Molecular FormulaC22H22F2N6
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine
SMILESC[C@H](/N=C1\Nc2cc(F)ccc2C(N)(c2cc(C3CC3)[nH]n2)N1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N6/c1-12(13-4-6-15(23)7-5-13)26-21-27-19-10-16(24)8-9-17(19)22(25,28-21)20-11-18(29-30-20)14-2-3-14/h4-12,14H,2-3,25H2,1H3,(H,29,30)(H2,26,27,28)/t12-,22?/m0/s1
InChIKeyHQSVGQINNVBACI-BJDAYTSDSA-N
XLogP3.86
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(cyclopropylamino)-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinolin-4-amine
CID 66613532
2-[(R)-(cyclopropylamino)-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinolin-4-amine
CID 66613533
4-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-2,3,6-triamine
CID 67455344
5-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 68603101
6-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 68900994
6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 68901132
8-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 68933900
(5S)-5-(3-cyclopropyl-1H-pyrazol-5-yl)-2-N-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 69570362
6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine
CID 90697276
3-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
CID 90726918
3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
CID 90746848
3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
CID 90930278

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine?
The IUPAC name of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine (CID 150465763) is 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine.
What is the SMILES notation for 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine?
The canonical SMILES for 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine is C[C@H](/N=C1\Nc2cc(F)ccc2C(N)(c2cc(C3CC3)[nH]n2)N1)c1ccc(F)cc1.
What is the InChIKey of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine?
The InChIKey is HQSVGQINNVBACI-BJDAYTSDSA-N. The full InChI is InChI=1S/C22H22F2N6/c1-12(13-4-6-15(23)7-5-13)26-21-27-19-10-16(24)8-9-17(19)22(25,28-21)20-11-18(29-30-20)14-2-3-14/h4-12,14H,2-3,25H2,1H3,(H,29,30)(H2,26,27,28)/t12-,22?/m0/s1.
What are the key properties of 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine?
4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,3-dihydroquinazolin-4-amine is sourced from PubChem (CID 150465763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).