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

C25H24FN5O2 — CID 58072589

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24FN5O2/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)
InChIKeyUOWMWOHJZGHEOY-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.82
Rot. Bonds3

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 58072589) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID58072589
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24FN5O2/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)
InChIKeyUOWMWOHJZGHEOY-UHFFFAOYSA-N
XLogP2.82
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.82
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

6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 72792627
N-(cyanomethyl)-4-(2-(3-fluoro-4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25059626
N-(cyanomethyl)-N-methyl-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25063023
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 71712054
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712124
[3-[2-Methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86341973
[3-[2-Methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342000
[3-[2-Methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342001
[3-[2-Methyl-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342002
[3-[2-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 117685339
[3-[6-[(4-Ethyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 117685471
Jak-IN-20
CID 117858429

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 58072589) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is UOWMWOHJZGHEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/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-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 445.50 g/mol, XLogP of 2.82, 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-fluorophenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 58072589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).