N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C27H30N4O2S — CID 46740973

IUPACN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(C)nc(NC(c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1
InChIInChI=1S/C27H30N4O2S/c1-15(2)20-9-11-21(12-10-20)24(30-27-28-16(3)14-17(4)29-27)23-18(5)19(6)34-26(23)31-25(32)22-8-7-13-33-22/h7-15,24H,1-6H3,(H,31,32)(H,28,29,30)
InChIKeyFARKMKFIKATGDW-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.94
Rot. Bonds7

About N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 46740973) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
PubChem CID46740973
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(C)nc(NC(c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1
InChIInChI=1S/C27H30N4O2S/c1-15(2)20-9-11-21(12-10-20)24(30-27-28-16(3)14-17(4)29-27)23-18(5)19(6)34-26(23)31-25(32)22-8-7-13-33-22/h7-15,24H,1-6H3,(H,31,32)(H,28,29,30)
InChIKeyFARKMKFIKATGDW-UHFFFAOYSA-N
XLogP6.94
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-pyridin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 93480387
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 50749522
N-[4,5-dimethyl-3-[(R)-[(4-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93480096
N-[3-[(R)-(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 1416458
N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 4680052
N-[4,5-dimethyl-3-[(S)-[(4-methyl-2-pyridinyl)amino]-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 93480141
N-[3-[(4-ethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 46740780
N-[3-[(R)-[(6-methyl-2-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93480622
N-[3-[(R)-(2-chlorophenyl)-[(4-methyl-2-pyridinyl)amino]methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 93480047
N-[3-[(R)-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 93064872
N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 46740886
N-[3-[(S)-[(4,6-dimethylpyrimidin-2-yl)amino]-(2-methoxyphenyl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93480287

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 46740973) is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1cc(C)nc(NC(c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1.
What is the InChIKey of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is FARKMKFIKATGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-15(2)20-9-11-21(12-10-20)24(30-27-28-16(3)14-17(4)29-27)23-18(5)19(6)34-26(23)31-25(32)22-8-7-13-33-22/h7-15,24H,1-6H3,(H,31,32)(H,28,29,30).
What are the key properties of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).