2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate

C30H34ClFN8O6 — CID 67470504

IUPAC2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate
SMILESCOc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2nc(OCCl)n(-c3ncccn3)n2)c1
InChIInChI=1S/C30H34ClFN8O6/c1-30(2,3)16-45-29(42)37-25(33)18-6-8-19(9-7-18)36-24(21-14-20(43-4)15-22(23(21)32)44-13-12-41)26-38-28(46-17-31)40(39-26)27-34-10-5-11-35-27/h5-11,14-15,24,36,41H,12-13,16-17H2,1-4H3,(H2,33,37,42)
InChIKeyIYADVSYMBWFGGC-UHFFFAOYSA-N
MW657.10 g/mol
LogP4.24
Rot. Bonds13

About 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate

2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate (PubChem CID 67470504) has the molecular formula C30H34ClFN8O6 and a molecular weight of 657.10 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate
PubChem CID67470504
Molecular FormulaC30H34ClFN8O6
Molecular Weight657.10 g/mol
Exact Mass656.23
IUPAC Name2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate
SMILESCOc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2nc(OCCl)n(-c3ncccn3)n2)c1
InChIInChI=1S/C30H34ClFN8O6/c1-30(2,3)16-45-29(42)37-25(33)18-6-8-19(9-7-18)36-24(21-14-20(43-4)15-22(23(21)32)44-13-12-41)26-38-28(46-17-31)40(39-26)27-34-10-5-11-35-27/h5-11,14-15,24,36,41H,12-13,16-17H2,1-4H3,(H2,33,37,42)
InChIKeyIYADVSYMBWFGGC-UHFFFAOYSA-N
XLogP4.24
TPSA181.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.10
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate (CID 67470504) is 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate is COc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2nc(OCCl)n(-c3ncccn3)n2)c1.
What is the InChIKey of 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate?
The InChIKey is IYADVSYMBWFGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O6/c1-30(2,3)16-45-29(42)37-25(33)18-6-8-19(9-7-18)36-24(21-14-20(43-4)15-22(23(21)32)44-13-12-41)26-38-28(46-17-31)40(39-26)27-34-10-5-11-35-27/h5-11,14-15,24,36,41H,12-13,16-17H2,1-4H3,(H2,33,37,42).
What are the key properties of 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate?
2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate has a molecular weight of 657.10 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate is sourced from PubChem (CID 67470504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).