tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C30H37FN8O4S2 — CID 90066419

IUPACtert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCc1nnc(Sc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)s1
InChIInChI=1S/C30H37FN8O4S2/c1-14-36-37-27(44-14)45-25-34-23-21(18-10-16(31)11-20(22(18)33-23)38(8)28(41)43-30(5,6)7)24(35-25)39-13-15-9-17(39)12-19(15)32-26(40)42-29(2,3)4/h10-11,15,17,19H,9,12-13H2,1-8H3,(H,32,40)(H,33,34,35)/t15-,17-,19-/m1/s1
InChIKeySPWFXXAGULAYSX-SZVBFZGTSA-N
MW656.81 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066419) has the molecular formula C30H37FN8O4S2 and a molecular weight of 656.81 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID90066419
Molecular FormulaC30H37FN8O4S2
Molecular Weight656.81 g/mol
Exact Mass656.24
IUPAC Nametert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCc1nnc(Sc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)s1
InChIInChI=1S/C30H37FN8O4S2/c1-14-36-37-27(44-14)45-25-34-23-21(18-10-16(31)11-20(22(18)33-23)38(8)28(41)43-30(5,6)7)24(35-25)39-13-15-9-17(39)12-19(15)32-26(40)42-29(2,3)4/h10-11,15,17,19H,9,12-13H2,1-8H3,(H,32,40)(H,33,34,35)/t15-,17-,19-/m1/s1
InChIKeySPWFXXAGULAYSX-SZVBFZGTSA-N
XLogP6.42
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066419) is tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is Cc1nnc(Sc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)s1.
What is the InChIKey of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is SPWFXXAGULAYSX-SZVBFZGTSA-N. The full InChI is InChI=1S/C30H37FN8O4S2/c1-14-36-37-27(44-14)45-25-34-23-21(18-10-16(31)11-20(22(18)33-23)38(8)28(41)43-30(5,6)7)24(35-25)39-13-15-9-17(39)12-19(15)32-26(40)42-29(2,3)4/h10-11,15,17,19H,9,12-13H2,1-8H3,(H,32,40)(H,33,34,35)/t15-,17-,19-/m1/s1.
What are the key properties of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 656.81 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).