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

C29H32ClFN8O5 — CID 90066481

IUPACchloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-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]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OCCl)cc(F)cc23)cn1
InChIInChI=1S/C29H32ClFN8O5/c1-14-32-10-18(11-33-14)43-26-36-24-22(19-7-16(31)8-21(23(19)35-24)38(5)28(41)42-13-30)25(37-26)39-12-15-6-17(39)9-20(15)34-27(40)44-29(2,3)4/h7-8,10-11,15,17,20H,6,9,12-13H2,1-5H3,(H,34,40)(H,35,36,37)/t15-,17-,20-/m1/s1
InChIKeyIVTJPJYEQIDOHS-WRWLIDTKSA-N
MW627.08 g/mol
LogP5.40
Rot. Bonds6

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

chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066481) has the molecular formula C29H32ClFN8O5 and a molecular weight of 627.08 g/mol. Its IUPAC name is chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Namechloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID90066481
Molecular FormulaC29H32ClFN8O5
Molecular Weight627.08 g/mol
Exact Mass626.22
IUPAC Namechloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-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]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OCCl)cc(F)cc23)cn1
InChIInChI=1S/C29H32ClFN8O5/c1-14-32-10-18(11-33-14)43-26-36-24-22(19-7-16(31)8-21(23(19)35-24)38(5)28(41)42-13-30)25(37-26)39-12-15-6-17(39)9-20(15)34-27(40)44-29(2,3)4/h7-8,10-11,15,17,20H,6,9,12-13H2,1-5H3,(H,34,40)(H,35,36,37)/t15-,17-,20-/m1/s1
InChIKeyIVTJPJYEQIDOHS-WRWLIDTKSA-N
XLogP5.40
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.08
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-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 chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066481) is chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-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]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OCCl)cc(F)cc23)cn1.
What is the InChIKey of chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is IVTJPJYEQIDOHS-WRWLIDTKSA-N. The full InChI is InChI=1S/C29H32ClFN8O5/c1-14-32-10-18(11-33-14)43-26-36-24-22(19-7-16(31)8-21(23(19)35-24)38(5)28(41)42-13-30)25(37-26)39-12-15-6-17(39)9-20(15)34-27(40)44-29(2,3)4/h7-8,10-11,15,17,20H,6,9,12-13H2,1-5H3,(H,34,40)(H,35,36,37)/t15-,17-,20-/m1/s1.
What are the key properties of chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 627.08 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).