4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C25H24ClN5O3S — CID 58072583

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClN5O3S/c1-3-22-20(7-4-16-5-9-23(27)28-13-16)24(30-15-29-22)17-6-8-19(21(26)12-17)25(32)31(2)18-10-11-35(33,34)14-18/h5-6,8-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,27,28)
InChIKeyPDASOYUSMAATLD-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.00
Rot. Bonds4

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 58072583) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID58072583
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClN5O3S/c1-3-22-20(7-4-16-5-9-23(27)28-13-16)24(30-15-29-22)17-6-8-19(21(26)12-17)25(32)31(2)18-10-11-35(33,34)14-18/h5-6,8-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,27,28)
InChIKeyPDASOYUSMAATLD-UHFFFAOYSA-N
XLogP3.00
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.00
H-Bond Donors ≤ 51
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]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 58072583) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=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-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is PDASOYUSMAATLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-3-22-20(7-4-16-5-9-23(27)28-13-16)24(30-15-29-22)17-6-8-19(21(26)12-17)25(32)31(2)18-10-11-35(33,34)14-18/h5-6,8-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,27,28).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 510.02 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 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]-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 58072583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).