4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine

C22H23FN6 — CID 164622491

IUPAC4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(N[C@@H](C)c3ccc(C)cc3)nc3cccc(F)c23)n[nH]1
InChIInChI=1S/C22H23FN6/c1-4-16-12-19(29-28-16)26-21-20-17(23)6-5-7-18(20)25-22(27-21)24-14(3)15-10-8-13(2)9-11-15/h5-12,14H,4H2,1-3H3,(H3,24,25,26,27,28,29)/t14-/m0/s1
InChIKeyVBNHXUAHZPDQJV-AWEZNQCLSA-N
MW390.47 g/mol
LogP5.28
Rot. Bonds6

About 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine

4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine (PubChem CID 164622491) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine
PubChem CID164622491
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(N[C@@H](C)c3ccc(C)cc3)nc3cccc(F)c23)n[nH]1
InChIInChI=1S/C22H23FN6/c1-4-16-12-19(29-28-16)26-21-20-17(23)6-5-7-18(20)25-22(27-21)24-14(3)15-10-8-13(2)9-11-15/h5-12,14H,4H2,1-3H3,(H3,24,25,26,27,28,29)/t14-/m0/s1
InChIKeyVBNHXUAHZPDQJV-AWEZNQCLSA-N
XLogP5.28
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine (CID 164622491) is 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine is CCc1cc(Nc2nc(N[C@@H](C)c3ccc(C)cc3)nc3cccc(F)c23)n[nH]1.
What is the InChIKey of 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine?
The InChIKey is VBNHXUAHZPDQJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN6/c1-4-16-12-19(29-28-16)26-21-20-17(23)6-5-7-18(20)25-22(27-21)24-14(3)15-10-8-13(2)9-11-15/h5-12,14H,4H2,1-3H3,(H3,24,25,26,27,28,29)/t14-/m0/s1.
What are the key properties of 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine?
4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine has a molecular weight of 390.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-ethyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-methylphenyl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 164622491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).