N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride

C21H24ClFN4S — CID 18921669

IUPACN-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(F)ccc1Nc1nc(C)c(C)c(N2CCc3ccsc3C2C)n1.Cl
InChIInChI=1S/C21H23FN4S.ClH/c1-12-11-17(22)5-6-18(12)24-21-23-14(3)13(2)20(25-21)26-9-7-16-8-10-27-19(16)15(26)4;/h5-6,8,10-11,15H,7,9H2,1-4H3,(H,23,24,25);1H
InChIKeyCCXCBTWFJIHFSN-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.89
Rot. Bonds3

About N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride

N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 18921669) has the molecular formula C21H24ClFN4S and a molecular weight of 418.97 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride
PubChem CID18921669
Molecular FormulaC21H24ClFN4S
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC NameN-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(F)ccc1Nc1nc(C)c(C)c(N2CCc3ccsc3C2C)n1.Cl
InChIInChI=1S/C21H23FN4S.ClH/c1-12-11-17(22)5-6-18(12)24-21-23-14(3)13(2)20(25-21)26-9-7-16-8-10-27-19(16)15(26)4;/h5-6,8,10-11,15H,7,9H2,1-4H3,(H,23,24,25);1H
InChIKeyCCXCBTWFJIHFSN-UHFFFAOYSA-N
XLogP5.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride (CID 18921669) is N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride is Cc1cc(F)ccc1Nc1nc(C)c(C)c(N2CCc3ccsc3C2C)n1.Cl.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is CCXCBTWFJIHFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S.ClH/c1-12-11-17(22)5-6-18(12)24-21-23-14(3)13(2)20(25-21)26-9-7-16-8-10-27-19(16)15(26)4;/h5-6,8,10-11,15H,7,9H2,1-4H3,(H,23,24,25);1H.
What are the key properties of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride?
N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 18921669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).