[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane

C25H34ClN5O2 — CID 142373301

IUPAC[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane
SMILESCC.CC.Cc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C21H22ClN5O2.2C2H6/c1-12-19(23)21(27-26-12)25-18-10-17(13-6-8-29-9-7-13)24-11-15(18)20(28)14-4-2-3-5-16(14)22;2*1-2/h2-5,10-11,13H,6-9,23H2,1H3,(H2,24,25,26,27);2*1-2H3
InChIKeyVSXLOQVJCBHBMO-UHFFFAOYSA-N
MW472.03 g/mol
LogP6.27
Rot. Bonds5

About [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane

[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane (PubChem CID 142373301) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane.

Molecular Properties

Compound Name[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane
PubChem CID142373301
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC Name[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane
SMILESCC.CC.Cc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C21H22ClN5O2.2C2H6/c1-12-19(23)21(27-26-12)25-18-10-17(13-6-8-29-9-7-13)24-11-15(18)20(28)14-4-2-3-5-16(14)22;2*1-2/h2-5,10-11,13H,6-9,23H2,1H3,(H2,24,25,26,27);2*1-2H3
InChIKeyVSXLOQVJCBHBMO-UHFFFAOYSA-N
XLogP6.27
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane?
The IUPAC name of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane (CID 142373301) is [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane.
What is the SMILES notation for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane?
The canonical SMILES for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane is CC.CC.Cc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1N.
What is the InChIKey of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane?
The InChIKey is VSXLOQVJCBHBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2.2C2H6/c1-12-19(23)21(27-26-12)25-18-10-17(13-6-8-29-9-7-13)24-11-15(18)20(28)14-4-2-3-5-16(14)22;2*1-2/h2-5,10-11,13H,6-9,23H2,1H3,(H2,24,25,26,27);2*1-2H3.
What are the key properties of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane?
[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane has a molecular weight of 472.03 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]-(2-chlorophenyl)methanone;ethane is sourced from PubChem (CID 142373301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).