6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C34H34N8O2S2 — CID 142506608

IUPAC6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(-c3sc4c(=O)[nH]c(-c5ccccn5)nc4c3CC3CCNCC3)ccn2)nc2c(CC3CCCNC3)csc12
InChIInChI=1S/C34H34N8O2S2/c43-33-29-26(22(18-45-29)14-20-4-3-9-36-17-20)39-32(42-33)25-16-21(8-13-38-25)28-23(15-19-6-11-35-12-7-19)27-30(46-28)34(44)41-31(40-27)24-5-1-2-10-37-24/h1-2,5,8,10,13,16,18-20,35-36H,3-4,6-7,9,11-12,14-15,17H2,(H,39,42,43)(H,40,41,44)
InChIKeyJJAGZDYCYQTPLF-UHFFFAOYSA-N
MW650.83 g/mol
LogP5.16
Rot. Bonds7

About 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 142506608) has the molecular formula C34H34N8O2S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID142506608
Molecular FormulaC34H34N8O2S2
Molecular Weight650.83 g/mol
Exact Mass650.22
IUPAC Name6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(-c3sc4c(=O)[nH]c(-c5ccccn5)nc4c3CC3CCNCC3)ccn2)nc2c(CC3CCCNC3)csc12
InChIInChI=1S/C34H34N8O2S2/c43-33-29-26(22(18-45-29)14-20-4-3-9-36-17-20)39-32(42-33)25-16-21(8-13-38-25)28-23(15-19-6-11-35-12-7-19)27-30(46-28)34(44)41-31(40-27)24-5-1-2-10-37-24/h1-2,5,8,10,13,16,18-20,35-36H,3-4,6-7,9,11-12,14-15,17H2,(H,39,42,43)(H,40,41,44)
InChIKeyJJAGZDYCYQTPLF-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 142506608) is 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(-c3sc4c(=O)[nH]c(-c5ccccn5)nc4c3CC3CCNCC3)ccn2)nc2c(CC3CCCNC3)csc12.
What is the InChIKey of 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JJAGZDYCYQTPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2S2/c43-33-29-26(22(18-45-29)14-20-4-3-9-36-17-20)39-32(42-33)25-16-21(8-13-38-25)28-23(15-19-6-11-35-12-7-19)27-30(46-28)34(44)41-31(40-27)24-5-1-2-10-37-24/h1-2,5,8,10,13,16,18-20,35-36H,3-4,6-7,9,11-12,14-15,17H2,(H,39,42,43)(H,40,41,44).
What are the key properties of 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 650.83 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-oxo-7-(piperidin-3-ylmethyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-4-pyridinyl]-7-(piperidin-4-ylmethyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142506608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).