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

C19H22N6O2S — CID 118611796

IUPAC(3S)-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-/m0/s1
InChIKeyMCYIEBYFAVLCIL-LBPRGKRZSA-N
MW398.49 g/mol
LogP3.02
Rot. Bonds3

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

(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 118611796) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID118611796
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(3S)-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-/m0/s1
InChIKeyMCYIEBYFAVLCIL-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (CID 118611796) is (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-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 (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is MCYIEBYFAVLCIL-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
(3S)-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 (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 118611796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).