3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine

C23H27FN6O — CID 91201041

IUPAC3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine
SMILESCOc1cccc2c1N([C@@H](C)c1ccc(F)cc1)C(N)N(c1cc(C3CC3)[nH]n1)C2N
InChIInChI=1S/C23H27FN6O/c1-13(14-8-10-16(24)11-9-14)29-21-17(4-3-5-19(21)31-2)22(25)30(23(29)26)20-12-18(27-28-20)15-6-7-15/h3-5,8-13,15,22-23H,6-7,25-26H2,1-2H3,(H,27,28)/t13-,22?,23?/m0/s1
InChIKeyQXKCGRJRPNGVSS-FKWSPDBVSA-N
MW422.51 g/mol
LogP3.72
Rot. Bonds5

About 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine

3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine (PubChem CID 91201041) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine
PubChem CID91201041
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine
SMILESCOc1cccc2c1N([C@@H](C)c1ccc(F)cc1)C(N)N(c1cc(C3CC3)[nH]n1)C2N
InChIInChI=1S/C23H27FN6O/c1-13(14-8-10-16(24)11-9-14)29-21-17(4-3-5-19(21)31-2)22(25)30(23(29)26)20-12-18(27-28-20)15-6-7-15/h3-5,8-13,15,22-23H,6-7,25-26H2,1-2H3,(H,27,28)/t13-,22?,23?/m0/s1
InChIKeyQXKCGRJRPNGVSS-FKWSPDBVSA-N
XLogP3.72
TPSA96.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine?
The IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine (CID 91201041) is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-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]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine?
The canonical SMILES for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine is COc1cccc2c1N([C@@H](C)c1ccc(F)cc1)C(N)N(c1cc(C3CC3)[nH]n1)C2N.
What is the InChIKey of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine?
The InChIKey is QXKCGRJRPNGVSS-FKWSPDBVSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-13(14-8-10-16(24)11-9-14)29-21-17(4-3-5-19(21)31-2)22(25)30(23(29)26)20-12-18(27-28-20)15-6-7-15/h3-5,8-13,15,22-23H,6-7,25-26H2,1-2H3,(H,27,28)/t13-,22?,23?/m0/s1.
What are the key properties of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine?
3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine has a molecular weight of 422.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-8-methoxy-2,4-dihydroquinazoline-2,4-diamine is sourced from PubChem (CID 91201041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).