tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate

C29H30FN9O5 — CID 140686885

IUPACtert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
SMILESCNC(=O)Oc1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C29H30FN9O5/c1-29(2,3)44-28(41)34-19-10-16-7-14(19)12-38(16)25-22-18-8-15(30)9-20(43-27(40)31-4)23(18)35-24(22)36-26(37-25)42-17-11-32-21-5-6-33-39(21)13-17/h5-6,8-9,11,13-14,16,19H,7,10,12H2,1-4H3,(H,31,40)(H,34,41)(H,35,36,37)/t14-,16-,19-/m1/s1
InChIKeyOBIIAEWUUWOYGO-IDHHARJASA-N
MW603.62 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate

tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate (PubChem CID 140686885) has the molecular formula C29H30FN9O5 and a molecular weight of 603.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
PubChem CID140686885
Molecular FormulaC29H30FN9O5
Molecular Weight603.62 g/mol
Exact Mass603.24
IUPAC Nametert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
SMILESCNC(=O)Oc1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C29H30FN9O5/c1-29(2,3)44-28(41)34-19-10-16-7-14(19)12-38(16)25-22-18-8-15(30)9-20(43-27(40)31-4)23(18)35-24(22)36-26(37-25)42-17-11-32-21-5-6-33-39(21)13-17/h5-6,8-9,11,13-14,16,19H,7,10,12H2,1-4H3,(H,31,40)(H,34,41)(H,35,36,37)/t14-,16-,19-/m1/s1
InChIKeyOBIIAEWUUWOYGO-IDHHARJASA-N
XLogP4.30
TPSA160.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

US10172858, Table 2.66
CID 136088600
tert-butyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 68271812
tert-butyl N-[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-2-[(6-cyano-3-pyridinyl)oxy]-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 77447558
tert-butyl (3S)-1-(2,2,2-trifluoro-1-(3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)ethyl)pyrrolidin-3-ylcarbamate
CID 86707404
tert-butyl N-[(3S)-1-[(1S)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
CID 86707409
tert-butyl (S)-1-((R)-2,2,2-trifluoro-1-(3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)ethyl)pyrrolidin-3-ylcarbamate
CID 86707410
tert-butyl (S)-1-((R)-2,2,2-trifluoro-1-(3-(6-fluoro-8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)ethyl)pyrrolidin-3-ylcarbamate
CID 86707449
tert-butyl 4-(4-(3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methoxyphenyl)piperazine-1-carboxylate
CID 90030488
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90030529
[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
CID 90047431
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyridin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066467
tert-butyl (4-((1R,4R,5R)-5-((tert-butoxycarbonyl)amino)-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-2-(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl)(methyl)carbamate
CID 90066557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate (CID 140686885) is tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate is CNC(=O)Oc1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
The InChIKey is OBIIAEWUUWOYGO-IDHHARJASA-N. The full InChI is InChI=1S/C29H30FN9O5/c1-29(2,3)44-28(41)34-19-10-16-7-14(19)12-38(16)25-22-18-8-15(30)9-20(43-27(40)31-4)23(18)35-24(22)36-26(37-25)42-17-11-32-21-5-6-33-39(21)13-17/h5-6,8-9,11,13-14,16,19H,7,10,12H2,1-4H3,(H,31,40)(H,34,41)(H,35,36,37)/t14-,16-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate has a molecular weight of 603.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylcarbamoyloxy)-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate is sourced from PubChem (CID 140686885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).