(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C18H20N4OS — CID 135092467

IUPAC(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1sc2ncnc(N3C[C@@H](Cc4ccncc4)[C@H](O)C3)c2c1C
InChIInChI=1S/C18H20N4OS/c1-11-12(2)24-18-16(11)17(20-10-21-18)22-8-14(15(23)9-22)7-13-3-5-19-6-4-13/h3-6,10,14-15,23H,7-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyVSYDRNWIUWFNND-HUUCEWRRSA-N
MW340.45 g/mol
LogP2.74
Rot. Bonds3

About (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 135092467) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID135092467
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1sc2ncnc(N3C[C@@H](Cc4ccncc4)[C@H](O)C3)c2c1C
InChIInChI=1S/C18H20N4OS/c1-11-12(2)24-18-16(11)17(20-10-21-18)22-8-14(15(23)9-22)7-13-3-5-19-6-4-13/h3-6,10,14-15,23H,7-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyVSYDRNWIUWFNND-HUUCEWRRSA-N
XLogP2.74
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 135092467) is (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is Cc1sc2ncnc(N3C[C@@H](Cc4ccncc4)[C@H](O)C3)c2c1C.
What is the InChIKey of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is VSYDRNWIUWFNND-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-12(2)24-18-16(11)17(20-10-21-18)22-8-14(15(23)9-22)7-13-3-5-19-6-4-13/h3-6,10,14-15,23H,7-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 340.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135092467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).