6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride

C29H22ClN7OS — CID 66867305

IUPAC6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride
SMILESCN(c1cccnc1)c1cc(C(=O)Nc2ccccc2-c2nc3ccncc3s2)nc(-c2ccccc2)n1.Cl
InChIInChI=1S/C29H21N7OS.ClH/c1-36(20-10-7-14-30-17-20)26-16-24(32-27(35-26)19-8-3-2-4-9-19)28(37)33-22-12-6-5-11-21(22)29-34-23-13-15-31-18-25(23)38-29;/h2-18H,1H3,(H,33,37);1H
InChIKeyXSMRIXMPZUTILO-UHFFFAOYSA-N
MW552.06 g/mol
LogP6.65
Rot. Bonds6

About 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride

6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride (PubChem CID 66867305) has the molecular formula C29H22ClN7OS and a molecular weight of 552.06 g/mol. Its IUPAC name is 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride
PubChem CID66867305
Molecular FormulaC29H22ClN7OS
Molecular Weight552.06 g/mol
Exact Mass551.13
IUPAC Name6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride
SMILESCN(c1cccnc1)c1cc(C(=O)Nc2ccccc2-c2nc3ccncc3s2)nc(-c2ccccc2)n1.Cl
InChIInChI=1S/C29H21N7OS.ClH/c1-36(20-10-7-14-30-17-20)26-16-24(32-27(35-26)19-8-3-2-4-9-19)28(37)33-22-12-6-5-11-21(22)29-34-23-13-15-31-18-25(23)38-29;/h2-18H,1H3,(H,33,37);1H
InChIKeyXSMRIXMPZUTILO-UHFFFAOYSA-N
XLogP6.65
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride?
The IUPAC name of 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride (CID 66867305) is 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride?
The canonical SMILES for 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride is CN(c1cccnc1)c1cc(C(=O)Nc2ccccc2-c2nc3ccncc3s2)nc(-c2ccccc2)n1.Cl.
What is the InChIKey of 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride?
The InChIKey is XSMRIXMPZUTILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7OS.ClH/c1-36(20-10-7-14-30-17-20)26-16-24(32-27(35-26)19-8-3-2-4-9-19)28(37)33-22-12-6-5-11-21(22)29-34-23-13-15-31-18-25(23)38-29;/h2-18H,1H3,(H,33,37);1H.
What are the key properties of 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride?
6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride has a molecular weight of 552.06 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(pyridin-3-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 66867305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).