6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine

C25H24N6O — CID 59325240

IUPAC6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H24N6O/c1-4-17-5-6-24-19(9-17)13-26-25(29-24)28-21-10-18(20-14-27-31(3)15-20)11-23(12-21)32-22-7-8-30(2)16-22/h1,5-6,9-15,22H,7-8,16H2,2-3H3,(H,26,28,29)/t22-/m0/s1
InChIKeyDXMBNVYGRDEVHH-QFIPXVFZSA-N
MW424.51 g/mol
LogP3.84
Rot. Bonds5

About 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine

6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (PubChem CID 59325240) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
PubChem CID59325240
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H24N6O/c1-4-17-5-6-24-19(9-17)13-26-25(29-24)28-21-10-18(20-14-27-31(3)15-20)11-23(12-21)32-22-7-8-30(2)16-22/h1,5-6,9-15,22H,7-8,16H2,2-3H3,(H,26,28,29)/t22-/m0/s1
InChIKeyDXMBNVYGRDEVHH-QFIPXVFZSA-N
XLogP3.84
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (CID 59325240) is 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The InChIKey is DXMBNVYGRDEVHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N6O/c1-4-17-5-6-24-19(9-17)13-26-25(29-24)28-21-10-18(20-14-27-31(3)15-20)11-23(12-21)32-22-7-8-30(2)16-22/h1,5-6,9-15,22H,7-8,16H2,2-3H3,(H,26,28,29)/t22-/m0/s1.
What are the key properties of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine has a molecular weight of 424.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 59325240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).