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

C29H23N7O2S2 — CID 137429389

IUPAC7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C3CC3c3csc4c(=O)[nH]c(-c5ccccn5)nc34)cn2)nc2c(CC3CNC3)csc12
InChIInChI=1S/C29H23N7O2S2/c37-28-24-22(16(12-39-24)7-14-9-30-10-14)33-27(36-28)21-5-4-15(11-32-21)17-8-18(17)19-13-40-25-23(19)34-26(35-29(25)38)20-3-1-2-6-31-20/h1-6,11-14,17-18,30H,7-10H2,(H,33,36,37)(H,34,35,38)
InChIKeyGQLLCYZMQOVKIX-UHFFFAOYSA-N
MW565.68 g/mol
LogP4.44
Rot. Bonds6

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

7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429389) has the molecular formula C29H23N7O2S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429389
Molecular FormulaC29H23N7O2S2
Molecular Weight565.68 g/mol
Exact Mass565.14
IUPAC Name7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C3CC3c3csc4c(=O)[nH]c(-c5ccccn5)nc34)cn2)nc2c(CC3CNC3)csc12
InChIInChI=1S/C29H23N7O2S2/c37-28-24-22(16(12-39-24)7-14-9-30-10-14)33-27(36-28)21-5-4-15(11-32-21)17-8-18(17)19-13-40-25-23(19)34-26(35-29(25)38)20-3-1-2-6-31-20/h1-6,11-14,17-18,30H,7-10H2,(H,33,36,37)(H,34,35,38)
InChIKeyGQLLCYZMQOVKIX-UHFFFAOYSA-N
XLogP4.44
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429389) is 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C3CC3c3csc4c(=O)[nH]c(-c5ccccn5)nc34)cn2)nc2c(CC3CNC3)csc12.
What is the InChIKey of 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GQLLCYZMQOVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2S2/c37-28-24-22(16(12-39-24)7-14-9-30-10-14)33-27(36-28)21-5-4-15(11-32-21)17-8-18(17)19-13-40-25-23(19)34-26(35-29(25)38)20-3-1-2-6-31-20/h1-6,11-14,17-18,30H,7-10H2,(H,33,36,37)(H,34,35,38).
What are the key properties of 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 565.68 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-3-ylmethyl)-2-[5-[2-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)cyclopropyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).