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

C27H28N6O2 — CID 59325284

IUPAC6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine
SMILESC#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C27H28N6O2/c1-6-18-7-20-12-28-27(31-26(20)25(8-18)34-5)30-22-9-19(21-13-29-32(4)14-21)10-23(11-22)35-24-15-33(16-24)17(2)3/h1,7-14,17,24H,15-16H2,2-5H3,(H,28,30,31)
InChIKeyYEFQTMRHPKOZFC-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.24
Rot. Bonds7

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

6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine (PubChem CID 59325284) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine
PubChem CID59325284
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine
SMILESC#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C27H28N6O2/c1-6-18-7-20-12-28-27(31-26(20)25(8-18)34-5)30-22-9-19(21-13-29-32(4)14-21)10-23(11-22)35-24-15-33(16-24)17(2)3/h1,7-14,17,24H,15-16H2,2-5H3,(H,28,30,31)
InChIKeyYEFQTMRHPKOZFC-UHFFFAOYSA-N
XLogP4.24
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethynyl-8-methoxy-N-[3-(1-methylazetidin-3-yl)oxy-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325501
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325261
2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 59325377
6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325361
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325523
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
CID 143913385
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 59325656
2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90001440

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine (CID 59325284) is 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine is C#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine?
The InChIKey is YEFQTMRHPKOZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-6-18-7-20-12-28-27(31-26(20)25(8-18)34-5)30-22-9-19(21-13-29-32(4)14-21)10-23(11-22)35-24-15-33(16-24)17(2)3/h1,7-14,17,24H,15-16H2,2-5H3,(H,28,30,31).
What are the key properties of 6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine?
6-ethynyl-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine has a molecular weight of 468.56 g/mol, XLogP of 4.24, 7 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-(1-propan-2-ylazetidin-3-yl)oxyphenyl]quinazolin-2-amine is sourced from PubChem (CID 59325284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).