3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide

C20H22FN5O3S — CID 170981151

IUPAC3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)n(C)c(=O)c4s3)CC2)c(F)c1
InChIInChI=1S/C20H22FN5O3S/c1-22-18(27)12-3-4-16(14(21)9-12)26-7-5-25(6-8-26)11-13-10-15-17(30-13)19(28)24(2)20(29)23-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyBQRMIRXJEOXGDP-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.11
Rot. Bonds4

About 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide

3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 170981151) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide
PubChem CID170981151
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)n(C)c(=O)c4s3)CC2)c(F)c1
InChIInChI=1S/C20H22FN5O3S/c1-22-18(27)12-3-4-16(14(21)9-12)26-7-5-25(6-8-26)11-13-10-15-17(30-13)19(28)24(2)20(29)23-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyBQRMIRXJEOXGDP-UHFFFAOYSA-N
XLogP1.11
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide (CID 170981151) is 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)n(C)c(=O)c4s3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is BQRMIRXJEOXGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-22-18(27)12-3-4-16(14(21)9-12)26-7-5-25(6-8-26)11-13-10-15-17(30-13)19(28)24(2)20(29)23-15/h3-4,9-10H,5-8,11H2,1-2H3,(H,22,27)(H,23,29).
What are the key properties of 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide?
3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 431.49 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-[4-[(3-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 170981151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).