tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C47H53F6N17O5 — CID 167679329

IUPACtert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)OC(C)(C)C)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C27H32F3N9O4.C20H21F3N8O/c1-15-21-22(37(6)16(2)23(41)35-21)36-24(34-15)39(20(40)11-32-25(42)43-26(3,4)5)14-18-10-33-38(13-18)12-17-7-8-19(31-9-17)27(28,29)30;1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h7-10,13,16H,11-12,14H2,1-6H3,(H,32,42)(H,35,41);4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t16-;12-/m00/s1
InChIKeyVHCKFCIENIBYJK-UPABHRTGSA-N
MW1050.04 g/mol
LogP6.11
Rot. Bonds12

About tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 167679329) has the molecular formula C47H53F6N17O5 and a molecular weight of 1050.04 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID167679329
Molecular FormulaC47H53F6N17O5
Molecular Weight1050.04 g/mol
Exact Mass1049.43
IUPAC Nametert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)OC(C)(C)C)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C27H32F3N9O4.C20H21F3N8O/c1-15-21-22(37(6)16(2)23(41)35-21)36-24(34-15)39(20(40)11-32-25(42)43-26(3,4)5)14-18-10-33-38(13-18)12-17-7-8-19(31-9-17)27(28,29)30;1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h7-10,13,16H,11-12,14H2,1-6H3,(H,32,42)(H,35,41);4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t16-;12-/m00/s1
InChIKeyVHCKFCIENIBYJK-UPABHRTGSA-N
XLogP6.11
TPSA248.33 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.04
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

1-[4-[[4-[1-(Difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
CID 139534978
Wsf1-IN-1
CID 146194099
(2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
CID 164615218
(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 164626778
N-methyl-2-[methyl-[5-(trifluoromethyl)-6-[8-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridazin-3-yl]amino]acetamide
CID 58645667
Tert-butyl 4-[4-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)pyridin-3-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162123
tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
CID 70650805
1-[4-[4-[5-[(4,4-Difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 71113537
Tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 71494064
tert-butyl N-[1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
CID 77889726
tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridyl]-3-piperidyl]carbamate
CID 86707111
tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridyl]-3-piperidyl]carbamate
CID 86707125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 167679329) is tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)CNC(=O)OC(C)(C)C)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is VHCKFCIENIBYJK-UPABHRTGSA-N. The full InChI is InChI=1S/C27H32F3N9O4.C20H21F3N8O/c1-15-21-22(37(6)16(2)23(41)35-21)36-24(34-15)39(20(40)11-32-25(42)43-26(3,4)5)14-18-10-33-38(13-18)12-17-7-8-19(31-9-17)27(28,29)30;1-11-16-17(30(3)12(2)18(32)28-16)29-19(27-11)25-7-14-8-26-31(10-14)9-13-4-5-15(24-6-13)20(21,22)23/h7-10,13,16H,11-12,14H2,1-6H3,(H,32,42)(H,35,41);4-6,8,10,12H,7,9H2,1-3H3,(H,28,32)(H,25,27,29)/t16-;12-/m00/s1.
What are the key properties of tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 1050.04 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]ethyl]carbamate;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 167679329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).