7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C25H25N5O4S — CID 137429576

IUPAC7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1OC
InChIInChI=1S/C25H25N5O4S/c1-33-19-7-6-16(13-20(19)34-2)14-29-9-11-30(12-10-29)25(32)17-15-35-22-21(17)27-23(28-24(22)31)18-5-3-4-8-26-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28,31)
InChIKeyVUDGMAAWUPENCN-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.02
Rot. Bonds6

About 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429576) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429576
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1OC
InChIInChI=1S/C25H25N5O4S/c1-33-19-7-6-16(13-20(19)34-2)14-29-9-11-30(12-10-29)25(32)17-15-35-22-21(17)27-23(28-24(22)31)18-5-3-4-8-26-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28,31)
InChIKeyVUDGMAAWUPENCN-UHFFFAOYSA-N
XLogP3.02
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429576) is 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1OC.
What is the InChIKey of 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VUDGMAAWUPENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-33-19-7-6-16(13-20(19)34-2)14-29-9-11-30(12-10-29)25(32)17-15-35-22-21(17)27-23(28-24(22)31)18-5-3-4-8-26-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28,31).
What are the key properties of 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 491.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).