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

C22H24F2N6 — CID 90746848

IUPAC3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
SMILESC[C@@H](c1ccc(F)cc1)N1c2cc(F)ccc2C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C22H24F2N6/c1-12(13-4-6-15(23)7-5-13)29-19-10-16(24)8-9-17(19)21(25)30(22(29)26)20-11-18(27-28-20)14-2-3-14/h4-12,14,21-22H,2-3,25-26H2,1H3,(H,27,28)/t12-,21?,22?/m0/s1
InChIKeyHSFDQHYDOOVNCQ-WPLDTOORSA-N
MW410.47 g/mol
LogP3.85
Rot. Bonds4

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

3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine (PubChem CID 90746848) has the molecular formula C22H24F2N6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
PubChem CID90746848
Molecular FormulaC22H24F2N6
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
SMILESC[C@@H](c1ccc(F)cc1)N1c2cc(F)ccc2C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C22H24F2N6/c1-12(13-4-6-15(23)7-5-13)29-19-10-16(24)8-9-17(19)21(25)30(22(29)26)20-11-18(27-28-20)14-2-3-14/h4-12,14,21-22H,2-3,25-26H2,1H3,(H,27,28)/t12-,21?,22?/m0/s1
InChIKeyHSFDQHYDOOVNCQ-WPLDTOORSA-N
XLogP3.85
TPSA87.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
The IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine (CID 90746848) is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
The canonical SMILES for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine is C[C@@H](c1ccc(F)cc1)N1c2cc(F)ccc2C(N)N(c2cc(C3CC3)[nH]n2)C1N.
What is the InChIKey of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
The InChIKey is HSFDQHYDOOVNCQ-WPLDTOORSA-N. The full InChI is InChI=1S/C22H24F2N6/c1-12(13-4-6-15(23)7-5-13)29-19-10-16(24)8-9-17(19)21(25)30(22(29)26)20-11-18(27-28-20)14-2-3-14/h4-12,14,21-22H,2-3,25-26H2,1H3,(H,27,28)/t12-,21?,22?/m0/s1.
What are the key properties of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine has a molecular weight of 410.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-7-fluoro-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine is sourced from PubChem (CID 90746848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).