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

C26H23F3N6O — CID 59325523

IUPAC6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(CC(F)(F)F)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H23F3N6O/c1-3-17-4-5-24-19(8-17)12-30-25(33-24)32-21-9-18(20-13-31-34(2)14-20)10-23(11-21)36-22-6-7-35(15-22)16-26(27,28)29/h1,4-5,8-14,22H,6-7,15-16H2,2H3,(H,30,32,33)/t22-/m0/s1
InChIKeyJXNLEILIIVVARR-QFIPXVFZSA-N
MW492.51 g/mol
LogP4.77
Rot. Bonds6

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

6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (PubChem CID 59325523) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
PubChem CID59325523
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
SMILESC#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(CC(F)(F)F)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H23F3N6O/c1-3-17-4-5-24-19(8-17)12-30-25(33-24)32-21-9-18(20-13-31-34(2)14-20)10-23(11-21)36-22-6-7-35(15-22)16-26(27,28)29/h1,4-5,8-14,22H,6-7,15-16H2,2H3,(H,30,32,33)/t22-/m0/s1
InChIKeyJXNLEILIIVVARR-QFIPXVFZSA-N
XLogP4.77
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325261
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325665
6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325501
4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
CID 59325561
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine
CID 59325284
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966
2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
CID 141216292
tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67081912

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine (CID 59325523) is 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(CC(F)(F)F)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
The InChIKey is JXNLEILIIVVARR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-3-17-4-5-24-19(8-17)12-30-25(33-24)32-21-9-18(20-13-31-34(2)14-20)10-23(11-21)36-22-6-7-35(15-22)16-26(27,28)29/h1,4-5,8-14,22H,6-7,15-16H2,2H3,(H,30,32,33)/t22-/m0/s1.
What are the key properties of 6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine?
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine has a molecular weight of 492.51 g/mol, XLogP of 4.77, 6 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-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 59325523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).