(3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

C21H26N4O2S — CID 100603337

IUPAC(3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCN(C)Cc1nc(N2CC[C@H](CO)[C@@H](O)C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H26N4O2S/c1-24(2)11-18-22-20(25-9-8-15(12-26)17(27)10-25)19-16(13-28-21(19)23-18)14-6-4-3-5-7-14/h3-7,13,15,17,26-27H,8-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyMANSNGNSLWLXQE-WBVHZDCISA-N
MW398.53 g/mol
LogP2.60
Rot. Bonds5

About (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 100603337) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID100603337
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name(3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCN(C)Cc1nc(N2CC[C@H](CO)[C@@H](O)C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H26N4O2S/c1-24(2)11-18-22-20(25-9-8-15(12-26)17(27)10-25)19-16(13-28-21(19)23-18)14-6-4-3-5-7-14/h3-7,13,15,17,26-27H,8-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyMANSNGNSLWLXQE-WBVHZDCISA-N
XLogP2.60
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol (CID 100603337) is (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol is CN(C)Cc1nc(N2CC[C@H](CO)[C@@H](O)C2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is MANSNGNSLWLXQE-WBVHZDCISA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-24(2)11-18-22-20(25-9-8-15(12-26)17(27)10-25)19-16(13-28-21(19)23-18)14-6-4-3-5-7-14/h3-7,13,15,17,26-27H,8-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 398.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 100603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).