tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C29H41FN6O6S — CID 123388172

IUPACtert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCCC1CN(c2nc(S(C)(=O)=O)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c23)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41FN6O6S/c1-10-16-15-36(12-11-19(16)31-26(37)41-28(2,3)4)24-21-18-13-17(30)14-20(35(8)27(38)42-29(5,6)7)22(18)32-23(21)33-25(34-24)43(9,39)40/h13-14,16,19H,10-12,15H2,1-9H3,(H,31,37)(H,32,33,34)
InChIKeyTYUUWZQDSWWYCH-UHFFFAOYSA-N
MW620.75 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 123388172) has the molecular formula C29H41FN6O6S and a molecular weight of 620.75 g/mol. Its IUPAC name is tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID123388172
Molecular FormulaC29H41FN6O6S
Molecular Weight620.75 g/mol
Exact Mass620.28
IUPAC Nametert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCCC1CN(c2nc(S(C)(=O)=O)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c23)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41FN6O6S/c1-10-16-15-36(12-11-19(16)31-26(37)41-28(2,3)4)24-21-18-13-17(30)14-20(35(8)27(38)42-29(5,6)7)22(18)32-23(21)33-25(34-24)43(9,39)40/h13-14,16,19H,10-12,15H2,1-9H3,(H,31,37)(H,32,33,34)
InChIKeyTYUUWZQDSWWYCH-UHFFFAOYSA-N
XLogP5.15
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 130337324
tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 166680822
tert-butyl N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 77475050
chloromethyl N-[6-fluoro-4-[(1R,4R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 144589720
tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765197
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid
CID 118340269
tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;3,5-dihydroxybenzonitrile;3-ethylazetidine;ethyl 2-chloroacetate;ethyl 2-[3-cyano-5-[[2-[3-cyano-5-(2-ethoxy-2-oxoethoxy)phenoxy]-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-4-yl]oxy]phenoxy]acetate;bis(ethyl 2-(3-cyano-5-hydroxyphenoxy)acetate);23-fluoro-21-(methylamino)-7-oxo-9,15-dioxa-2,6,17,19,27-pentazahexacyclo[14.10.1.12,4.110,14.018,26.020,25]nonacosa-1(27),10(28),11,13,16,18(26),20(25),21,23-nonaene-12-carbonitrile
CID 159970059
[3-chloro-5,6-difluoro-4-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-azaspiro[2.4]heptan-5-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
CID 166680787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 123388172) is tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CCC1CN(c2nc(S(C)(=O)=O)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)cc4c23)CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is TYUUWZQDSWWYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN6O6S/c1-10-16-15-36(12-11-19(16)31-26(37)41-28(2,3)4)24-21-18-13-17(30)14-20(35(8)27(38)42-29(5,6)7)22(18)32-23(21)33-25(34-24)43(9,39)40/h13-14,16,19H,10-12,15H2,1-9H3,(H,31,37)(H,32,33,34).
What are the key properties of tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 620.75 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 123388172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).