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

C23H22ClN5O2 — CID 58072996

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H22ClN5O2/c1-3-20-18(7-4-15-5-9-21(25)26-13-15)22(28-14-27-20)16-6-8-17(19(24)12-16)23(31)29(2)10-11-30/h5-6,8-9,12-14,30H,3,10-11H2,1-2H3,(H2,25,26)
InChIKeyAQKWKBKPEQNWIP-UHFFFAOYSA-N
MW435.92 g/mol
LogP2.80
Rot. Bonds5

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

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 58072996) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID58072996
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)CCO)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H22ClN5O2/c1-3-20-18(7-4-15-5-9-21(25)26-13-15)22(28-14-27-20)16-6-8-17(19(24)12-16)23(31)29(2)10-11-30/h5-6,8-9,12-14,30H,3,10-11H2,1-2H3,(H2,25,26)
InChIKeyAQKWKBKPEQNWIP-UHFFFAOYSA-N
XLogP2.80
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 52.80
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-chloro-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide (CID 58072996) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)CCO)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-chloro-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is AQKWKBKPEQNWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-3-20-18(7-4-15-5-9-21(25)26-13-15)22(28-14-27-20)16-6-8-17(19(24)12-16)23(31)29(2)10-11-30/h5-6,8-9,12-14,30H,3,10-11H2,1-2H3,(H2,25,26).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 435.92 g/mol, XLogP of 2.80, 5 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-chloro-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58072996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).