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

C20H24N6O2S — CID 118611725

IUPAC(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C20H24N6O2S/c1-12-10-14(28-3)4-5-16(12)22-20(27)25-7-8-26(13(2)11-25)17-15-6-9-29-18(15)24-19(21)23-17/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,27)(H2,21,23,24)/t13-/m0/s1
InChIKeyWMRLHTZWBGFYLJ-ZDUSSCGKSA-N
MW412.52 g/mol
LogP3.33
Rot. Bonds3

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

(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 118611725) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID118611725
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C20H24N6O2S/c1-12-10-14(28-3)4-5-16(12)22-20(27)25-7-8-26(13(2)11-25)17-15-6-9-29-18(15)24-19(21)23-17/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,27)(H2,21,23,24)/t13-/m0/s1
InChIKeyWMRLHTZWBGFYLJ-ZDUSSCGKSA-N
XLogP3.33
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Thienopyrimidine deriv. 15
CID 6539992
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1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
N-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 5157219
N-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
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N1-[4-(trifluoromethoxy)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 2808509
N*2*-(4-Methoxy-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 10474673
3-(Ethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117432
N-(4-methoxyphenyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 16666961
N-(4-methoxyphenyl)-N,2,5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
CID 16667011
Piperazin-1-yl(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634392
(4-Methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634556

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide (CID 118611725) is (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@@H](C)C2)c(C)c1.
What is the InChIKey of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is WMRLHTZWBGFYLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-12-10-14(28-3)4-5-16(12)22-20(27)25-7-8-26(13(2)11-25)17-15-6-9-29-18(15)24-19(21)23-17/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,27)(H2,21,23,24)/t13-/m0/s1.
What are the key properties of (3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.33, 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-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 118611725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).