4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C21H22F3N7OS — CID 143953461

IUPAC4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(OCc3ccccn3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C21H22F3N7OS/c1-2-5-14-10-15-17(30-8-9-31(16(25)11-30)19(26)21(22,23)24)28-20(29-18(15)33-14)32-12-13-6-3-4-7-27-13/h3-4,6-7,10,25-26H,2,5,8-9,11-12H2,1H3/b25-16+,26-19+
InChIKeyGSNISADNPFSKIU-HYLYWPIHSA-N
MW477.52 g/mol
LogP4.26
Rot. Bonds6

About 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 143953461) has the molecular formula C21H22F3N7OS and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID143953461
Molecular FormulaC21H22F3N7OS
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC Name4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(OCc3ccccn3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C21H22F3N7OS/c1-2-5-14-10-15-17(30-8-9-31(16(25)11-30)19(26)21(22,23)24)28-20(29-18(15)33-14)32-12-13-6-3-4-7-27-13/h3-4,6-7,10,25-26H,2,5,8-9,11-12H2,1H3/b25-16+,26-19+
InChIKeyGSNISADNPFSKIU-HYLYWPIHSA-N
XLogP4.26
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(6-(2-Methoxypropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 53350231
5-[6-(3,3-Dimethyloxetan-2-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 70676450
4-(5-Pyridin-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-yl)morpholine
CID 72196728
6-(5-Fluoro-6-methoxy-3-pyridinyl)-4-pyridin-4-ylthieno[2,3-d]pyrimidine
CID 122178116
6-Methyl-4-[3-(3-pyridinylmethoxy)-1-piperidinyl]thieno[2,3-d]pyrimidine
CID 70746464
2-Methyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]thieno[2,3-d]pyrimidine
CID 70738861
5-Fluoro-2-(thieno[2,3-b]pyridin-2-ylmethoxy)pyrimidin-4-amine
CID 57818690
6-propyl-2-(pyridin-4-ylmethoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334059
6-propyl-2-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334112
6-propyl-2-(pyridin-2-ylmethoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334241
6-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-2-N-propyl-3-(trifluoromethyl)pyridine-2,6-diamine
CID 59705059
4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59705107

Frequently Asked Questions

What is the IUPAC name of 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 143953461) is 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\CN(c2nc(OCc3ccccn3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is GSNISADNPFSKIU-HYLYWPIHSA-N. The full InChI is InChI=1S/C21H22F3N7OS/c1-2-5-14-10-15-17(30-8-9-31(16(25)11-30)19(26)21(22,23)24)28-20(29-18(15)33-14)32-12-13-6-3-4-7-27-13/h3-4,6-7,10,25-26H,2,5,8-9,11-12H2,1H3/b25-16+,26-19+.
What are the key properties of 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 477.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-propyl-2-(pyridin-2-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 143953461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).