N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide

C22H21N5O2S — CID 46740891

IUPACN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(C)nc(NC(c2ccccn2)c2cc(C)sc2NC(=O)c2ccco2)n1
InChIInChI=1S/C22H21N5O2S/c1-13-11-14(2)25-22(24-13)26-19(17-7-4-5-9-23-17)16-12-15(3)30-21(16)27-20(28)18-8-6-10-29-18/h4-12,19H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyJJWSQNQAUOEMSS-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.91
Rot. Bonds6

About N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 46740891) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
PubChem CID46740891
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(C)nc(NC(c2ccccn2)c2cc(C)sc2NC(=O)c2ccco2)n1
InChIInChI=1S/C22H21N5O2S/c1-13-11-14(2)25-22(24-13)26-19(17-7-4-5-9-23-17)16-12-15(3)30-21(16)27-20(28)18-8-6-10-29-18/h4-12,19H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyJJWSQNQAUOEMSS-UHFFFAOYSA-N
XLogP4.91
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 46740891) is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide is Cc1cc(C)nc(NC(c2ccccn2)c2cc(C)sc2NC(=O)c2ccco2)n1.
What is the InChIKey of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is JJWSQNQAUOEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-11-14(2)25-22(24-13)26-19(17-7-4-5-9-23-17)16-12-15(3)30-21(16)27-20(28)18-8-6-10-29-18/h4-12,19H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-2-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).