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

C26H26N6O2 — CID 59325261

IUPAC6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1cc(OC)c2nc(Nc3cc(O[C@@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H26N6O2/c1-5-17-8-19-13-27-26(30-25(19)24(9-17)33-4)29-21-10-18(20-14-28-32(3)15-20)11-23(12-21)34-22-6-7-31(2)16-22/h1,8-15,22H,6-7,16H2,2-4H3,(H,27,29,30)/t22-/m1/s1
InChIKeyUETRIZVBDONYCQ-JOCHJYFZSA-N
MW454.53 g/mol
LogP3.85
Rot. Bonds6

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

6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (PubChem CID 59325261) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
PubChem CID59325261
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1cc(OC)c2nc(Nc3cc(O[C@@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H26N6O2/c1-5-17-8-19-13-27-26(30-25(19)24(9-17)33-4)29-21-10-18(20-14-28-32(3)15-20)11-23(12-21)34-22-6-7-31(2)16-22/h1,8-15,22H,6-7,16H2,2-4H3,(H,27,29,30)/t22-/m1/s1
InChIKeyUETRIZVBDONYCQ-JOCHJYFZSA-N
XLogP3.85
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (CID 59325261) is 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is C#Cc1cc(OC)c2nc(Nc3cc(O[C@@H]4CCN(C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The InChIKey is UETRIZVBDONYCQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-5-17-8-19-13-27-26(30-25(19)24(9-17)33-4)29-21-10-18(20-14-28-32(3)15-20)11-23(12-21)34-22-6-7-31(2)16-22/h1,8-15,22H,6-7,16H2,2-4H3,(H,27,29,30)/t22-/m1/s1.
What are the key properties of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine has a molecular weight of 454.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 59325261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).