(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol

C20H28N6OS — CID 95144700

IUPAC(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
SMILESCc1sc2nc(CCN)nc(N3CCC([C@H](O)c4nccn4C)CC3)c2c1C
InChIInChI=1S/C20H28N6OS/c1-12-13(2)28-20-16(12)18(23-15(24-20)4-7-21)26-9-5-14(6-10-26)17(27)19-22-8-11-25(19)3/h8,11,14,17,27H,4-7,9-10,21H2,1-3H3/t17-/m0/s1
InChIKeyCXNOVGITSBKXHW-KRWDZBQOSA-N
MW400.55 g/mol
LogP2.49
Rot. Bonds5

About (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol

(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 95144700) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID95144700
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
SMILESCc1sc2nc(CCN)nc(N3CCC([C@H](O)c4nccn4C)CC3)c2c1C
InChIInChI=1S/C20H28N6OS/c1-12-13(2)28-20-16(12)18(23-15(24-20)4-7-21)26-9-5-14(6-10-26)17(27)19-22-8-11-25(19)3/h8,11,14,17,27H,4-7,9-10,21H2,1-3H3/t17-/m0/s1
InChIKeyCXNOVGITSBKXHW-KRWDZBQOSA-N
XLogP2.49
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol with MolForge

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Related Compounds

[1-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395933
(1-methylimidazol-2-yl)-[1-(4,5,6-trimethylpyrimidin-2-yl)piperidin-4-yl]methanol
CID 162635184
(4-ethylcyclohexyl)-(1-methylimidazol-2-yl)methanol
CID 65393926
[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 120900630
(1-methylimidazol-2-yl)-[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 72853066
[1-(5-benzyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133451403
2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(1-methylimidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 154890049
(1-methylimidazol-2-yl)-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133395692
N-[[5,6-dimethyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]ethanamine
CID 118883278
(3-ethylcyclohexyl)-(1-methylimidazol-2-yl)methanol
CID 65400333
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395761
(R)-(1-methylimidazol-2-yl)-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
CID 99931995

Frequently Asked Questions

What is the IUPAC name of (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol (CID 95144700) is (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol is Cc1sc2nc(CCN)nc(N3CCC([C@H](O)c4nccn4C)CC3)c2c1C.
What is the InChIKey of (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is CXNOVGITSBKXHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-12-13(2)28-20-16(12)18(23-15(24-20)4-7-21)26-9-5-14(6-10-26)17(27)19-22-8-11-25(19)3/h8,11,14,17,27H,4-7,9-10,21H2,1-3H3/t17-/m0/s1.
What are the key properties of (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol?
(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 400.55 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 95144700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).