tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate

C25H30F3N5O2S — CID 123677710

IUPACtert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CCC1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C25H30F3N5O2S/c1-24(2,3)35-23(34)32-20-14-33(13-16-7-5-4-6-8-16)10-9-19(20)31-21-18-11-17(12-25(26,27)28)36-22(18)30-15-29-21/h4-8,11,15,19-20H,9-10,12-14H2,1-3H3,(H,32,34)(H,29,30,31)
InChIKeySZEGTBZKGAIXBH-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate

tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate (PubChem CID 123677710) has the molecular formula C25H30F3N5O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
PubChem CID123677710
Molecular FormulaC25H30F3N5O2S
Molecular Weight521.61 g/mol
Exact Mass521.21
IUPAC Nametert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CCC1Nc1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C25H30F3N5O2S/c1-24(2,3)35-23(34)32-20-14-33(13-16-7-5-4-6-8-16)10-9-19(20)31-21-18-11-17(12-25(26,27)28)36-22(18)30-15-29-21/h4-8,11,15,19-20H,9-10,12-14H2,1-3H3,(H,32,34)(H,29,30,31)
InChIKeySZEGTBZKGAIXBH-UHFFFAOYSA-N
XLogP5.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)-propan-2-ylamino]acetamide
CID 2556904
N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 5164207
N-(1-benzylpiperidin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1536777
5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine
CID 2808819
1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
3-(3-(6-Ethyl-4-(4-(3,3,3-trifluoropropanoyl)piperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 11950328
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 46231850
1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788366
1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788425
7-[(2E)-4-(Dimethylamino)but-2-enoyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 49788490
(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788491
N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 86296300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate (CID 123677710) is tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(Cc2ccccc2)CCC1Nc1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
The InChIKey is SZEGTBZKGAIXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2S/c1-24(2,3)35-23(34)32-20-14-33(13-16-7-5-4-6-8-16)10-9-19(20)31-21-18-11-17(12-25(26,27)28)36-22(18)30-15-29-21/h4-8,11,15,19-20H,9-10,12-14H2,1-3H3,(H,32,34)(H,29,30,31).
What are the key properties of tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?
tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate has a molecular weight of 521.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate is sourced from PubChem (CID 123677710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).