8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine

C26H29FN6O — CID 122648770

IUPAC8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCNCC4)nn3C(C)C)nc12
InChIInChI=1S/C26H29FN6O/c1-16(2)33-24(14-22(32-33)17-9-11-28-12-10-17)30-26-29-15-18-5-4-6-21(25(18)31-26)20-8-7-19(27)13-23(20)34-3/h4-8,13-17,28H,9-12H2,1-3H3,(H,29,30,31)
InChIKeyGZCMAQNHVNWLPT-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.43
Rot. Bonds6

About 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine

8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine (PubChem CID 122648770) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine
PubChem CID122648770
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCNCC4)nn3C(C)C)nc12
InChIInChI=1S/C26H29FN6O/c1-16(2)33-24(14-22(32-33)17-9-11-28-12-10-17)30-26-29-15-18-5-4-6-21(25(18)31-26)20-8-7-19(27)13-23(20)34-3/h4-8,13-17,28H,9-12H2,1-3H3,(H,29,30,31)
InChIKeyGZCMAQNHVNWLPT-UHFFFAOYSA-N
XLogP5.43
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine?
The IUPAC name of 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine (CID 122648770) is 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine.
What is the SMILES notation for 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine?
The canonical SMILES for 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine is COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCNCC4)nn3C(C)C)nc12.
What is the InChIKey of 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine?
The InChIKey is GZCMAQNHVNWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-16(2)33-24(14-22(32-33)17-9-11-28-12-10-17)30-26-29-15-18-5-4-6-21(25(18)31-26)20-8-7-19(27)13-23(20)34-3/h4-8,13-17,28H,9-12H2,1-3H3,(H,29,30,31).
What are the key properties of 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine?
8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine has a molecular weight of 460.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine is sourced from PubChem (CID 122648770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).