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

C24H24FN5O2 — CID 58072814

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)CCCO)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H24FN5O2/c1-3-21-19(8-5-16-6-10-22(26)27-14-16)23(29-15-28-21)17-7-9-18(20(25)13-17)24(32)30(2)11-4-12-31/h6-7,9-10,13-15,31H,3-4,11-12H2,1-2H3,(H2,26,27)
InChIKeyLHSZSFCGMVMSQY-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.68
Rot. Bonds6

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

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide (PubChem CID 58072814) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
PubChem CID58072814
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)CCCO)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H24FN5O2/c1-3-21-19(8-5-16-6-10-22(26)27-14-16)23(29-15-28-21)17-7-9-18(20(25)13-17)24(32)30(2)11-4-12-31/h6-7,9-10,13-15,31H,3-4,11-12H2,1-2H3,(H2,26,27)
InChIKeyLHSZSFCGMVMSQY-UHFFFAOYSA-N
XLogP2.68
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide (CID 58072814) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)CCCO)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-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?
The InChIKey is LHSZSFCGMVMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-3-21-19(8-5-16-6-10-22(26)27-14-16)23(29-15-28-21)17-7-9-18(20(25)13-17)24(32)30(2)11-4-12-31/h6-7,9-10,13-15,31H,3-4,11-12H2,1-2H3,(H2,26,27).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide has a molecular weight of 433.49 g/mol, XLogP of 2.68, 6 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-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide is sourced from PubChem (CID 58072814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).