tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

C42H52F3N9O5 — CID 157021687

IUPACtert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1)C(F)(F)F
InChIInChI=1S/C42H52F3N9O5/c1-8-9-34(42(43,44)45)48-39-49-38(53(25-28-10-14-31(57-6)15-11-28)26-29-12-16-32(58-7)17-13-29)37-47-24-33(54(37)50-39)35(55)30-22-27(2)36(46-23-30)51-18-20-52(21-19-51)40(56)59-41(3,4)5/h10-17,22-24,34-35,55H,8-9,18-21,25-26H2,1-7H3,(H,48,50)
InChIKeyITQSNABTOKOZBR-UHFFFAOYSA-N
MW819.93 g/mol
LogP7.33
Rot. Bonds14

About tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157021687) has the molecular formula C42H52F3N9O5 and a molecular weight of 819.93 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID157021687
Molecular FormulaC42H52F3N9O5
Molecular Weight819.93 g/mol
Exact Mass819.40
IUPAC Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1)C(F)(F)F
InChIInChI=1S/C42H52F3N9O5/c1-8-9-34(42(43,44)45)48-39-49-38(53(25-28-10-14-31(57-6)15-11-28)26-29-12-16-32(58-7)17-13-29)37-47-24-33(54(37)50-39)35(55)30-22-27(2)36(46-23-30)51-18-20-52(21-19-51)40(56)59-41(3,4)5/h10-17,22-24,34-35,55H,8-9,18-21,25-26H2,1-7H3,(H,48,50)
InChIKeyITQSNABTOKOZBR-UHFFFAOYSA-N
XLogP7.33
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.93
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 157021687) is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CCCC(Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ITQSNABTOKOZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N9O5/c1-8-9-34(42(43,44)45)48-39-49-38(53(25-28-10-14-31(57-6)15-11-28)26-29-12-16-32(58-7)17-13-29)37-47-24-33(54(37)50-39)35(55)30-22-27(2)36(46-23-30)51-18-20-52(21-19-51)40(56)59-41(3,4)5/h10-17,22-24,34-35,55H,8-9,18-21,25-26H2,1-7H3,(H,48,50).
What are the key properties of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 819.93 g/mol, XLogP of 7.33, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(1,1,1-trifluoropentan-2-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157021687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).