tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

C45H43ClF2N10O4 — CID 171068274

IUPACtert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C45H43ClF2N10O4/c1-26-38-40(53-42(51-26)52-30-8-5-7-29(47)22-30)58(31-14-18-54(19-15-31)44(61)62-45(2,3)4)43(60)57(38)32-12-13-36(50-23-32)41(59)55-20-16-33-34-9-6-17-49-39(34)56(37(33)25-55)24-27-10-11-28(46)21-35(27)48/h5-13,17,21-23,31H,14-16,18-20,24-25H2,1-4H3,(H,51,52,53)
InChIKeyDCEZBFYBOIWVLU-UHFFFAOYSA-N
MW861.35 g/mol
LogP8.13
Rot. Bonds7

About tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (PubChem CID 171068274) has the molecular formula C45H43ClF2N10O4 and a molecular weight of 861.35 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
PubChem CID171068274
Molecular FormulaC45H43ClF2N10O4
Molecular Weight861.35 g/mol
Exact Mass860.31
IUPAC Nametert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C45H43ClF2N10O4/c1-26-38-40(53-42(51-26)52-30-8-5-7-29(47)22-30)58(31-14-18-54(19-15-31)44(61)62-45(2,3)4)43(60)57(38)32-12-13-36(50-23-32)41(59)55-20-16-33-34-9-6-17-49-39(34)56(37(33)25-55)24-27-10-11-28(46)21-35(27)48/h5-13,17,21-23,31H,14-16,18-20,24-25H2,1-4H3,(H,51,52,53)
InChIKeyDCEZBFYBOIWVLU-UHFFFAOYSA-N
XLogP8.13
TPSA145.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.35
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[5-[4-(3-Methylpyrrolidin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279758
4-[[5-[4-[4-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279823
Tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 166634073
4-[[5-[4-[3-(Diethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304865
tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
CID 138578932
6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide
CID 71155423
(2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 54673173
N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-methylindole-2-carboxamide
CID 58155885
N-[amino-[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-(4-fluorophenyl)-2-pyridinyl]methyl]-3-[3-[2-(4-fluorophenyl)-6-(methylamino)-4-pyridinyl]imidazo[1,2-a]pyridin-7-yl]-N-methylbenzamide
CID 68486317
6-chloro-3-[3-[(4-chloro-2-fluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155444
5-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 121456292
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[4-[[7-[2-[[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide
CID 135163421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate (CID 171068274) is tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is Cc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
The InChIKey is DCEZBFYBOIWVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43ClF2N10O4/c1-26-38-40(53-42(51-26)52-30-8-5-7-29(47)22-30)58(31-14-18-54(19-15-31)44(61)62-45(2,3)4)43(60)57(38)32-12-13-36(50-23-32)41(59)55-20-16-33-34-9-6-17-49-39(34)56(37(33)25-55)24-27-10-11-28(46)21-35(27)48/h5-13,17,21-23,31H,14-16,18-20,24-25H2,1-4H3,(H,51,52,53).
What are the key properties of tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate has a molecular weight of 861.35 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171068274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).