N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C20H20N4O2S2 — CID 134421008

IUPACN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCS(=O)C2
InChIInChI=1S/C20H20N4O2S2/c1-12-8-13(16-4-6-22-20(21)24-16)2-3-14(12)10-23-19(25)18-9-15-11-28(26)7-5-17(15)27-18/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,23,25)(H2,21,22,24)
InChIKeyNYVBKDQBICALKB-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.83
Rot. Bonds4

About N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 134421008) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID134421008
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCS(=O)C2
InChIInChI=1S/C20H20N4O2S2/c1-12-8-13(16-4-6-22-20(21)24-16)2-3-14(12)10-23-19(25)18-9-15-11-28(26)7-5-17(15)27-18/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,23,25)(H2,21,22,24)
InChIKeyNYVBKDQBICALKB-UHFFFAOYSA-N
XLogP2.83
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 118139320
N-[[4-(2-aminopyrimidin-4-yl)-2-(methylaminomethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118139548
N'-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboximidamide
CID 172717463
N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118139139
2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
2-tert-butyl-N-[[2-methyl-4-[2-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139507
N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 123380838
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 118139723
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7915380
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167673042
4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine
CID 134392284

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 134421008) is N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CCS(=O)C2.
What is the InChIKey of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is NYVBKDQBICALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-12-8-13(16-4-6-22-20(21)24-16)2-3-14(12)10-23-19(25)18-9-15-11-28(26)7-5-17(15)27-18/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,23,25)(H2,21,22,24).
What are the key properties of N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-5-oxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 134421008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).