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

C22H25FN6 — CID 90930278

IUPAC3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
SMILESC[C@@H](c1ccc(F)cc1)N1c2ccccc2C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C22H25FN6/c1-13(14-8-10-16(23)11-9-14)28-19-5-3-2-4-17(19)21(24)29(22(28)25)20-12-18(26-27-20)15-6-7-15/h2-5,8-13,15,21-22H,6-7,24-25H2,1H3,(H,26,27)/t13-,21?,22?/m0/s1
InChIKeyQUKLXSUXQDLHLA-MFBUALDNSA-N
MW392.48 g/mol
LogP3.71
Rot. Bonds4

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

3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine (PubChem CID 90930278) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
PubChem CID90930278
Molecular FormulaC22H25FN6
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine
SMILESC[C@@H](c1ccc(F)cc1)N1c2ccccc2C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C22H25FN6/c1-13(14-8-10-16(23)11-9-14)28-19-5-3-2-4-17(19)21(24)29(22(28)25)20-12-18(26-27-20)15-6-7-15/h2-5,8-13,15,21-22H,6-7,24-25H2,1H3,(H,26,27)/t13-,21?,22?/m0/s1
InChIKeyQUKLXSUXQDLHLA-MFBUALDNSA-N
XLogP3.71
TPSA87.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.71
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)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
The IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine (CID 90930278) is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-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)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
The canonical SMILES for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine is C[C@@H](c1ccc(F)cc1)N1c2ccccc2C(N)N(c2cc(C3CC3)[nH]n2)C1N.
What is the InChIKey of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
The InChIKey is QUKLXSUXQDLHLA-MFBUALDNSA-N. The full InChI is InChI=1S/C22H25FN6/c1-13(14-8-10-16(23)11-9-14)28-19-5-3-2-4-17(19)21(24)29(22(28)25)20-12-18(26-27-20)15-6-7-15/h2-5,8-13,15,21-22H,6-7,24-25H2,1H3,(H,26,27)/t13-,21?,22?/m0/s1.
What are the key properties of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine?
3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine has a molecular weight of 392.48 g/mol, XLogP of 3.71, 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)-1-[(1S)-1-(4-fluorophenyl)ethyl]-2,4-dihydroquinazoline-2,4-diamine is sourced from PubChem (CID 90930278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).