2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid

C19H19F3N8O2S2 — CID 143953470

IUPAC2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C1\CN(c2nc(Nc3nc(C(=O)O)cs3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C19H19F3N8O2S2/c1-2-3-9-6-10-13(29-4-5-30(12(23)7-29)16(24)19(20,21)22)26-17(27-14(10)34-9)28-18-25-11(8-33-18)15(31)32/h6,8,23-24H,2-5,7H2,1H3,(H,31,32)(H,25,26,27,28)/b23-12+,24-16+
InChIKeyDMPZYBIBNGHDLF-VFAYVSIVSA-N
MW512.54 g/mol
LogP4.18
Rot. Bonds6

About 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid

2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 143953470) has the molecular formula C19H19F3N8O2S2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID143953470
Molecular FormulaC19H19F3N8O2S2
Molecular Weight512.54 g/mol
Exact Mass512.10
IUPAC Name2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C1\CN(c2nc(Nc3nc(C(=O)O)cs3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C19H19F3N8O2S2/c1-2-3-9-6-10-13(29-4-5-30(12(23)7-29)16(24)19(20,21)22)26-17(27-14(10)34-9)28-18-25-11(8-33-18)15(31)32/h6,8,23-24H,2-5,7H2,1H3,(H,31,32)(H,25,26,27,28)/b23-12+,24-16+
InChIKeyDMPZYBIBNGHDLF-VFAYVSIVSA-N
XLogP4.18
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 143953470) is 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid is [H]/N=C1\CN(c2nc(Nc3nc(C(=O)O)cs3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DMPZYBIBNGHDLF-VFAYVSIVSA-N. The full InChI is InChI=1S/C19H19F3N8O2S2/c1-2-3-9-6-10-13(29-4-5-30(12(23)7-29)16(24)19(20,21)22)26-17(27-14(10)34-9)28-18-25-11(8-33-18)15(31)32/h6,8,23-24H,2-5,7H2,1H3,(H,31,32)(H,25,26,27,28)/b23-12+,24-16+.
What are the key properties of 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 512.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 143953470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).