4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide

C25H27FN6O2 — CID 58072977

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NCC(O)CN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H27FN6O2/c1-4-22-20(8-5-16-6-10-23(27)28-12-16)24(31-15-30-22)17-7-9-19(21(26)11-17)25(34)29-13-18(33)14-32(2)3/h6-7,9-12,15,18,33H,4,13-14H2,1-3H3,(H2,27,28)(H,29,34)
InChIKeyGZRXSUAAQVJSCI-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.87
Rot. Bonds7

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide (PubChem CID 58072977) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide
PubChem CID58072977
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NCC(O)CN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H27FN6O2/c1-4-22-20(8-5-16-6-10-23(27)28-12-16)24(31-15-30-22)17-7-9-19(21(26)11-17)25(34)29-13-18(33)14-32(2)3/h6-7,9-12,15,18,33H,4,13-14H2,1-3H3,(H2,27,28)(H,29,34)
InChIKeyGZRXSUAAQVJSCI-UHFFFAOYSA-N
XLogP1.87
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide (CID 58072977) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide is CCc1ncnc(-c2ccc(C(=O)NCC(O)CN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide?
The InChIKey is GZRXSUAAQVJSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-4-22-20(8-5-16-6-10-23(27)28-12-16)24(31-15-30-22)17-7-9-19(21(26)11-17)25(34)29-13-18(33)14-32(2)3/h6-7,9-12,15,18,33H,4,13-14H2,1-3H3,(H2,27,28)(H,29,34).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 462.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[3-(dimethylamino)-2-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 58072977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).