1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C22H14F3N5O4S — CID 53346501

IUPAC1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1
InChIInChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)
InChIKeyDKKCMDSCGHLOLY-UHFFFAOYSA-N
MW501.45 g/mol
LogP3.44
Rot. Bonds4

About 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 53346501) has the molecular formula C22H14F3N5O4S and a molecular weight of 501.45 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID53346501
Molecular FormulaC22H14F3N5O4S
Molecular Weight501.45 g/mol
Exact Mass501.07
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1
InChIInChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)
InChIKeyDKKCMDSCGHLOLY-UHFFFAOYSA-N
XLogP3.44
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 53346501) is 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is DKKCMDSCGHLOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 501.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 53346501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).