6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine

C24H21FN6O — CID 59325605

IUPAC6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(O[C@@H]4CCNC4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C24H21FN6O/c1-3-15-6-17-11-27-24(30-23(17)22(25)7-15)29-19-8-16(18-12-28-31(2)14-18)9-21(10-19)32-20-4-5-26-13-20/h1,6-12,14,20,26H,4-5,13H2,2H3,(H,27,29,30)/t20-/m1/s1
InChIKeyHJGIMKLYVMMNIT-HXUWFJFHSA-N
MW428.47 g/mol
LogP3.63
Rot. Bonds5

About 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine

6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (PubChem CID 59325605) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
PubChem CID59325605
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1cc(F)c2nc(Nc3cc(O[C@@H]4CCNC4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C24H21FN6O/c1-3-15-6-17-11-27-24(30-23(17)22(25)7-15)29-19-8-16(18-12-28-31(2)14-18)9-21(10-19)32-20-4-5-26-13-20/h1,6-12,14,20,26H,4-5,13H2,2H3,(H,27,29,30)/t20-/m1/s1
InChIKeyHJGIMKLYVMMNIT-HXUWFJFHSA-N
XLogP3.63
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (CID 59325605) is 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is C#Cc1cc(F)c2nc(Nc3cc(O[C@@H]4CCNC4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The InChIKey is HJGIMKLYVMMNIT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-3-15-6-17-11-27-24(30-23(17)22(25)7-15)29-19-8-16(18-12-28-31(2)14-18)9-21(10-19)32-20-4-5-26-13-20/h1,6-12,14,20,26H,4-5,13H2,2H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine has a molecular weight of 428.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 59325605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).