2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile

C22H16N6 — CID 59325656

IUPAC2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
SMILESC#Cc1ccc2nc(Nc3cc(CC#N)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C22H16N6/c1-3-15-4-5-21-18(8-15)12-24-22(27-21)26-20-10-16(6-7-23)9-17(11-20)19-13-25-28(2)14-19/h1,4-5,8-14H,6H2,2H3,(H,24,26,27)
InChIKeyJVQZJVDRNJVCRY-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.82
Rot. Bonds4

About 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile

2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile (PubChem CID 59325656) has the molecular formula C22H16N6 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
PubChem CID59325656
Molecular FormulaC22H16N6
Molecular Weight364.41 g/mol
Exact Mass364.14
IUPAC Name2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
SMILESC#Cc1ccc2nc(Nc3cc(CC#N)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C22H16N6/c1-3-15-4-5-21-18(8-15)12-24-22(27-21)26-20-10-16(6-7-23)9-17(11-20)19-13-25-28(2)14-19/h1,4-5,8-14H,6H2,2H3,(H,24,26,27)
InChIKeyJVQZJVDRNJVCRY-UHFFFAOYSA-N
XLogP3.82
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylpiperazin-2-one
CID 59325561
2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetic acid;2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile
CID 161496906
6-ethynyl-N-[3-[(2-methylmorpholin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325665
6-ethynyl-N-[3-(2-iminopropoxy)-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 143712472
[1-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylamino]-1-oxopropan-2-yl]carbamic acid
CID 87535942
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-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 143913303
6-chloro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 59325650
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
CID 163615966
N-[3-(2-amino-4-pyridinyl)-5-(morpholin-4-ylmethyl)phenyl]-6-ethynylquinazolin-2-amine
CID 59325506
N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide
CID 89070299
2-[3-[(6-bromoquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]acetic acid
CID 141216292

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile (CID 59325656) is 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile is C#Cc1ccc2nc(Nc3cc(CC#N)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
The InChIKey is JVQZJVDRNJVCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6/c1-3-15-4-5-21-18(8-15)12-24-22(27-21)26-20-10-16(6-7-23)9-17(11-20)19-13-25-28(2)14-19/h1,4-5,8-14H,6H2,2H3,(H,24,26,27).
What are the key properties of 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile?
2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile has a molecular weight of 364.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 59325656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).