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

C27H31FN8O3 — CID 77475050

IUPACtert-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
SMILESCc1ncc(Oc2nc(N3CC4CCNC4C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
InChIInChI=1S/C27H31FN8O3/c1-14-30-10-17(11-31-14)38-25-33-23-21(24(34-25)36-12-15-6-7-29-19(15)13-36)18-8-16(28)9-20(22(18)32-23)35(5)26(37)39-27(2,3)4/h8-11,15,19,29H,6-7,12-13H2,1-5H3,(H,32,33,34)
InChIKeyWJLWPGAZTKMIRY-UHFFFAOYSA-N
MW534.60 g/mol
LogP4.31
Rot. Bonds4

About 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

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 (PubChem CID 77475050) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID77475050
Molecular FormulaC27H31FN8O3
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Nametert-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
SMILESCc1ncc(Oc2nc(N3CC4CCNC4C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
InChIInChI=1S/C27H31FN8O3/c1-14-30-10-17(11-31-14)38-25-33-23-21(24(34-25)36-12-15-6-7-29-19(15)13-36)18-8-16(28)9-20(22(18)32-23)35(5)26(37)39-27(2,3)4/h8-11,15,19,29H,6-7,12-13H2,1-5H3,(H,32,33,34)
InChIKeyWJLWPGAZTKMIRY-UHFFFAOYSA-N
XLogP4.31
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(Oc2nc(N3CC4CCNC4C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.
What is the InChIKey of 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?
The InChIKey is WJLWPGAZTKMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-14-30-10-17(11-31-14)38-25-33-23-21(24(34-25)36-12-15-6-7-29-19(15)13-36)18-8-16(28)9-20(22(18)32-23)35(5)26(37)39-27(2,3)4/h8-11,15,19,29H,6-7,12-13H2,1-5H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 534.60 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77475050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).