6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

C23H20N6O — CID 143712472

IUPAC6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILES[H]/N=C(\C)COc1cc(Nc2ncc3cc(C#C)ccc3n2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C23H20N6O/c1-4-16-5-6-22-18(7-16)11-25-23(28-22)27-20-8-17(19-12-26-29(3)13-19)9-21(10-20)30-14-15(2)24/h1,5-13,24H,14H2,2-3H3,(H,25,27,28)/b24-15+
InChIKeyRTVYCPXJDPLPMR-BUVRLJJBSA-N
MW396.45 g/mol
LogP4.17
Rot. Bonds6

About 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 143712472) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID143712472
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILES[H]/N=C(\C)COc1cc(Nc2ncc3cc(C#C)ccc3n2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C23H20N6O/c1-4-16-5-6-22-18(7-16)11-25-23(28-22)27-20-8-17(19-12-26-29(3)13-19)9-21(10-20)30-14-15(2)24/h1,5-13,24H,14H2,2-3H3,(H,25,27,28)/b24-15+
InChIKeyRTVYCPXJDPLPMR-BUVRLJJBSA-N
XLogP4.17
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[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
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325523
2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
CID 141216292
4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
CID 59325561
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966
6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325665
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
2-(dimethylamino)-N-[2-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 59325377
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

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (CID 143712472) is 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is [H]/N=C(\C)COc1cc(Nc2ncc3cc(C#C)ccc3n2)cc(-c2cnn(C)c2)c1.
What is the InChIKey of 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is RTVYCPXJDPLPMR-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H20N6O/c1-4-16-5-6-22-18(7-16)11-25-23(28-22)27-20-8-17(19-12-26-29(3)13-19)9-21(10-20)30-14-15(2)24/h1,5-13,24H,14H2,2-3H3,(H,25,27,28)/b24-15+.
What are the key properties of 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 396.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 143712472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).