2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C34H34N8O2S2 — CID 146395944

IUPAC2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(c3csc4c(=O)[nH]c(-c5ccccn5)nc34)C3CCNCC3)cn2)nc2c(CC3CCCNC3)csc12
InChIInChI=1S/C34H34N8O2S2/c43-33-29-27(22(17-45-29)14-19-4-3-10-36-15-19)39-32(42-33)25-7-6-21(16-38-25)26(20-8-12-35-13-9-20)23-18-46-30-28(23)40-31(41-34(30)44)24-5-1-2-11-37-24/h1-2,5-7,11,16-20,26,35-36H,3-4,8-10,12-15H2,(H,39,42,43)(H,40,41,44)
InChIKeyJBLYFRLCTIZIQS-UHFFFAOYSA-N
MW650.83 g/mol
LogP5.08
Rot. Bonds7

About 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 146395944) has the molecular formula C34H34N8O2S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID146395944
Molecular FormulaC34H34N8O2S2
Molecular Weight650.83 g/mol
Exact Mass650.22
IUPAC Name2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(c3csc4c(=O)[nH]c(-c5ccccn5)nc34)C3CCNCC3)cn2)nc2c(CC3CCCNC3)csc12
InChIInChI=1S/C34H34N8O2S2/c43-33-29-27(22(17-45-29)14-19-4-3-10-36-15-19)39-32(42-33)25-7-6-21(16-38-25)26(20-8-12-35-13-9-20)23-18-46-30-28(23)40-31(41-34(30)44)24-5-1-2-11-37-24/h1-2,5-7,11,16-20,26,35-36H,3-4,8-10,12-15H2,(H,39,42,43)(H,40,41,44)
InChIKeyJBLYFRLCTIZIQS-UHFFFAOYSA-N
XLogP5.08
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 146395944) is 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(c3csc4c(=O)[nH]c(-c5ccccn5)nc34)C3CCNCC3)cn2)nc2c(CC3CCCNC3)csc12.
What is the InChIKey of 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JBLYFRLCTIZIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2S2/c43-33-29-27(22(17-45-29)14-19-4-3-10-36-15-19)39-32(42-33)25-7-6-21(16-38-25)26(20-8-12-35-13-9-20)23-18-46-30-28(23)40-31(41-34(30)44)24-5-1-2-11-37-24/h1-2,5-7,11,16-20,26,35-36H,3-4,8-10,12-15H2,(H,39,42,43)(H,40,41,44).
What are the key properties of 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 650.83 g/mol, XLogP of 5.08, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-piperidin-4-ylmethyl]-2-pyridinyl]-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 146395944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).