(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

C19H22N6O2S — CID 118611787

IUPAC(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@H](C)C2)cc1
InChIInChI=1S/C19H22N6O2S/c1-12-11-24(19(26)21-13-3-5-14(27-2)6-4-13)8-9-25(12)16-15-7-10-28-17(15)23-18(20)22-16/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,26)(H2,20,22,23)/t12-/m1/s1
InChIKeyMCYIEBYFAVLCIL-GFCCVEGCSA-N
MW398.49 g/mol
LogP3.02
Rot. Bonds3

About (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 118611787) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID118611787
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@H](C)C2)cc1
InChIInChI=1S/C19H22N6O2S/c1-12-11-24(19(26)21-13-3-5-14(27-2)6-4-13)8-9-25(12)16-15-7-10-28-17(15)23-18(20)22-16/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,26)(H2,20,22,23)/t12-/m1/s1
InChIKeyMCYIEBYFAVLCIL-GFCCVEGCSA-N
XLogP3.02
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611796
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 118611759
[4-[[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]phenyl] benzoate
CID 122443947
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxypyrimidin-5-yl)-3-methylpiperazine-1-carboxamide
CID 122443980
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-ethylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443897
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78116677
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 122443883
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097013
4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 140656979
(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097051
4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(2,3-dihydro-1H-inden-5-yl)-3-methylpiperazine-1-carboxamide
CID 121452565
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (CID 118611787) is (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@H](C)C2)cc1.
What is the InChIKey of (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is MCYIEBYFAVLCIL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-12-11-24(19(26)21-13-3-5-14(27-2)6-4-13)8-9-25(12)16-15-7-10-28-17(15)23-18(20)22-16/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,26)(H2,20,22,23)/t12-/m1/s1.
What are the key properties of (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 118611787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).