tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate

C29H27FN4O4S — CID 121304790

IUPACtert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c(S(C)(=O)=O)c2c1[nH]c1nc(-c3ccccc3)nc(-c3ccccc3)c12
InChIInChI=1S/C29H27FN4O4S/c1-29(2,3)38-28(35)34(4)20-16-19(30)25(39(5,36)37)21-22-23(17-12-8-6-9-13-17)31-26(18-14-10-7-11-15-18)33-27(22)32-24(20)21/h6-16H,1-5H3,(H,31,32,33)
InChIKeyCVNOKDRZSUUVNO-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate

tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate (PubChem CID 121304790) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate
PubChem CID121304790
Molecular FormulaC29H27FN4O4S
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC Nametert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c(S(C)(=O)=O)c2c1[nH]c1nc(-c3ccccc3)nc(-c3ccccc3)c12
InChIInChI=1S/C29H27FN4O4S/c1-29(2,3)38-28(35)34(4)20-16-19(30)25(39(5,36)37)21-22-23(17-12-8-6-9-13-17)31-26(18-14-10-7-11-15-18)33-27(22)32-24(20)21/h6-16H,1-5H3,(H,31,32,33)
InChIKeyCVNOKDRZSUUVNO-UHFFFAOYSA-N
XLogP6.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 135346879
tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
CID 135346539
tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
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-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate
CID 129384874
tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol
CID 159659855
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
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-[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
tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-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 161333700
dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
CID 118411497
tert-butyl N-(6-fluoro-2-pyridinyl)-N-methylcarbamate
CID 101072166

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate (CID 121304790) is tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)c(S(C)(=O)=O)c2c1[nH]c1nc(-c3ccccc3)nc(-c3ccccc3)c12.
What is the InChIKey of tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate?
The InChIKey is CVNOKDRZSUUVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-29(2,3)38-28(35)34(4)20-16-19(30)25(39(5,36)37)21-22-23(17-12-8-6-9-13-17)31-26(18-14-10-7-11-15-18)33-27(22)32-24(20)21/h6-16H,1-5H3,(H,31,32,33).
What are the key properties of tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate?
tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate has a molecular weight of 546.62 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate is sourced from PubChem (CID 121304790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).