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

C24H26FN8O7P — CID 90066344

IUPACphosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OCOP(=O)(O)O)c12
InChIInChI=1S/C24H26FN8O7P/c1-11-27-7-15(8-28-11)40-23-31-21-19(16-4-13(25)5-18(26-2)20(16)30-21)22(32-23)33-9-12-3-14(33)6-17(12)29-24(34)38-10-39-41(35,36)37/h4-5,7-8,12,14,17,26H,3,6,9-10H2,1-2H3,(H,29,34)(H,30,31,32)(H2,35,36,37)/t12-,14-,17-/m1/s1
InChIKeyFJGHLVMPDIIJNB-SUYBPPKGSA-N
MW588.49 g/mol
LogP2.94
Rot. Bonds8

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

phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate (PubChem CID 90066344) has the molecular formula C24H26FN8O7P and a molecular weight of 588.49 g/mol. Its IUPAC name is phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate.

Molecular Properties

Compound Namephosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
PubChem CID90066344
Molecular FormulaC24H26FN8O7P
Molecular Weight588.49 g/mol
Exact Mass588.16
IUPAC Namephosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OCOP(=O)(O)O)c12
InChIInChI=1S/C24H26FN8O7P/c1-11-27-7-15(8-28-11)40-23-31-21-19(16-4-13(25)5-18(26-2)20(16)30-21)22(32-23)33-9-12-3-14(33)6-17(12)29-24(34)38-10-39-41(35,36)37/h4-5,7-8,12,14,17,26H,3,6,9-10H2,1-2H3,(H,29,34)(H,30,31,32)(H2,35,36,37)/t12-,14-,17-/m1/s1
InChIKeyFJGHLVMPDIIJNB-SUYBPPKGSA-N
XLogP2.94
TPSA196.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
The IUPAC name of phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate (CID 90066344) is phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate.
What is the SMILES notation for phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
The canonical SMILES for phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OCOP(=O)(O)O)c12.
What is the InChIKey of phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
The InChIKey is FJGHLVMPDIIJNB-SUYBPPKGSA-N. The full InChI is InChI=1S/C24H26FN8O7P/c1-11-27-7-15(8-28-11)40-23-31-21-19(16-4-13(25)5-18(26-2)20(16)30-21)22(32-23)33-9-12-3-14(33)6-17(12)29-24(34)38-10-39-41(35,36)37/h4-5,7-8,12,14,17,26H,3,6,9-10H2,1-2H3,(H,29,34)(H,30,31,32)(H2,35,36,37)/t12-,14-,17-/m1/s1.
What are the key properties of phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate?
phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate has a molecular weight of 588.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl N-[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate is sourced from PubChem (CID 90066344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).