[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone

C25H24ClN5O2 — CID 58072794

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClN5O2/c1-2-22-20(8-5-16-6-10-23(27)28-13-16)24(30-15-29-22)17-7-9-19(21(26)12-17)25(33)31-11-3-4-18(32)14-31/h6-7,9-10,12-13,15,18,32H,2-4,11,14H2,1H3,(H2,27,28)
InChIKeyUBGHRKJLOVCWTO-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.33
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 58072794) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID58072794
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClN5O2/c1-2-22-20(8-5-16-6-10-23(27)28-13-16)24(30-15-29-22)17-7-9-19(21(26)12-17)25(33)31-11-3-4-18(32)14-31/h6-7,9-10,12-13,15,18,32H,2-4,11,14H2,1H3,(H2,27,28)
InChIKeyUBGHRKJLOVCWTO-UHFFFAOYSA-N
XLogP3.33
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 91664373
2,6-Dichloro-N-{2-[(2-{[(2s)-1-Hydroxypropan-2-Yl]amino}-6-Methylpyrimidin-4-Yl)amino]pyridin-4-Yl}benzamide
CID 68672618
8-(4-Aminobutyl)-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90467635
6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-2-(ethylamino)-8-(piperidin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 90467636
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(methylamino)-8-[[(2R)-morpholin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 90467771
8-[(4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90468049
6-[2-Chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)-8-[[5-(methylamino)-1,3-dioxan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 117833539
2,6-dichloro-N-[2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 118720010
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 53308739
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
CID 53353178
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
CID 53353372
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
CID 53353461

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 58072794) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is UBGHRKJLOVCWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-2-22-20(8-5-16-6-10-23(27)28-13-16)24(30-15-29-22)17-7-9-19(21(26)12-17)25(33)31-11-3-4-18(32)14-31/h6-7,9-10,12-13,15,18,32H,2-4,11,14H2,1H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 461.95 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 58072794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).