[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone

C24H21ClN4O — CID 58235229

IUPAC[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1nccc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H21ClN4O/c1-16-19(7-4-17-5-9-23(26)28-15-17)20(10-11-27-16)18-6-8-21(22(25)14-18)24(30)29-12-2-3-13-29/h5-6,8-11,14-15H,2-3,12-13H2,1H3,(H2,26,28)
InChIKeySBNOKNQLVTVDBO-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.32
Rot. Bonds2

About [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone

[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58235229) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID58235229
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1nccc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H21ClN4O/c1-16-19(7-4-17-5-9-23(26)28-15-17)20(10-11-27-16)18-6-8-21(22(25)14-18)24(30)29-12-2-3-13-29/h5-6,8-11,14-15H,2-3,12-13H2,1H3,(H2,26,28)
InChIKeySBNOKNQLVTVDBO-UHFFFAOYSA-N
XLogP4.32
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58072662
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46932206
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone
CID 53353761
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 58072734
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 58235272
5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide
CID 58235224
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 121486584
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 58235235
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
CID 58235215
[4-[2-amino-5-(6-amino-3-pyridinyl)-6-methylpyrimidin-4-yl]-2-chlorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 70671769
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-chlorophenyl]-(4-methylpiperazin-1-yl)methanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-piperazin-1-ylmethanone;[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;[4-[2-ethyl-3-[2-[6-(methylamino)-3-pyridinyl]ethynyl]-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 173016530
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one
CID 58072702

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone (CID 58235229) is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone is Cc1nccc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SBNOKNQLVTVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c1-16-19(7-4-17-5-9-23(26)28-15-17)20(10-11-27-16)18-6-8-21(22(25)14-18)24(30)29-12-2-3-13-29/h5-6,8-11,14-15H,2-3,12-13H2,1H3,(H2,26,28).
What are the key properties of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone?
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 416.91 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58235229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).