hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C24H25FN8O4 — CID 90066319

IUPAChydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(N(C)C(=O)OCO)cc(F)cc23)cn1
InChIInChI=1S/C24H25FN8O4/c1-11-27-7-15(8-28-11)37-23-30-21-19(22(31-23)33-9-12-3-14(33)6-17(12)26)16-4-13(25)5-18(20(16)29-21)32(2)24(35)36-10-34/h4-5,7-8,12,14,17,34H,3,6,9-10,26H2,1-2H3,(H,29,30,31)/t12-,14-,17-/m1/s1
InChIKeyQPBNYZKEXGWAGD-SUYBPPKGSA-N
MW508.51 g/mol
LogP2.59
Rot. Bonds5

About hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066319) has the molecular formula C24H25FN8O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Namehydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID90066319
Molecular FormulaC24H25FN8O4
Molecular Weight508.51 g/mol
Exact Mass508.20
IUPAC Namehydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(N(C)C(=O)OCO)cc(F)cc23)cn1
InChIInChI=1S/C24H25FN8O4/c1-11-27-7-15(8-28-11)37-23-30-21-19(22(31-23)33-9-12-3-14(33)6-17(12)26)16-4-13(25)5-18(20(16)29-21)32(2)24(35)36-10-34/h4-5,7-8,12,14,17,34H,3,6,9-10,26H2,1-2H3,(H,29,30,31)/t12-,14-,17-/m1/s1
InChIKeyQPBNYZKEXGWAGD-SUYBPPKGSA-N
XLogP2.59
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-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 hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066319) is hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-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 hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is Cc1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(N(C)C(=O)OCO)cc(F)cc23)cn1.
What is the InChIKey of hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is QPBNYZKEXGWAGD-SUYBPPKGSA-N. The full InChI is InChI=1S/C24H25FN8O4/c1-11-27-7-15(8-28-11)37-23-30-21-19(22(31-23)33-9-12-3-14(33)6-17(12)26)16-4-13(25)5-18(20(16)29-21)32(2)24(35)36-10-34/h4-5,7-8,12,14,17,34H,3,6,9-10,26H2,1-2H3,(H,29,30,31)/t12-,14-,17-/m1/s1.
What are the key properties of hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 508.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl N-[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).