[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate

C34H34F2N8O5 — CID 146326001

IUPAC[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCc2ccnc(C(=O)N[C@H]3CCC[C@@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)cc1OC
InChIInChI=1S/C34H34F2N8O5/c1-47-28-7-6-19(11-29(28)48-2)14-41-34(46)49-18-20-8-9-37-27(10-20)33(45)43-23-5-3-4-22(13-23)42-32-26(36)17-40-31(44-32)25-16-39-30-24(25)12-21(35)15-38-30/h6-12,15-17,22-23H,3-5,13-14,18H2,1-2H3,(H,38,39)(H,41,46)(H,43,45)(H,40,42,44)/t22-,23+/m1/s1
InChIKeyAJSZCZPKANCYJP-PKTZIBPZSA-N
MW672.69 g/mol
LogP5.29
Rot. Bonds11

About [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate

[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 146326001) has the molecular formula C34H34F2N8O5 and a molecular weight of 672.69 g/mol. Its IUPAC name is [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
PubChem CID146326001
Molecular FormulaC34H34F2N8O5
Molecular Weight672.69 g/mol
Exact Mass672.26
IUPAC Name[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCc2ccnc(C(=O)N[C@H]3CCC[C@@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)cc1OC
InChIInChI=1S/C34H34F2N8O5/c1-47-28-7-6-19(11-29(28)48-2)14-41-34(46)49-18-20-8-9-37-27(10-20)33(45)43-23-5-3-4-22(13-23)42-32-26(36)17-40-31(44-32)25-16-39-30-24(25)12-21(35)15-38-30/h6-12,15-17,22-23H,3-5,13-14,18H2,1-2H3,(H,38,39)(H,41,46)(H,43,45)(H,40,42,44)/t22-,23+/m1/s1
InChIKeyAJSZCZPKANCYJP-PKTZIBPZSA-N
XLogP5.29
TPSA165.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 146326001) is [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OCc2ccnc(C(=O)N[C@H]3CCC[C@@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)cc1OC.
What is the InChIKey of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is AJSZCZPKANCYJP-PKTZIBPZSA-N. The full InChI is InChI=1S/C34H34F2N8O5/c1-47-28-7-6-19(11-29(28)48-2)14-41-34(46)49-18-20-8-9-37-27(10-20)33(45)43-23-5-3-4-22(13-23)42-32-26(36)17-40-31(44-32)25-16-39-30-24(25)12-21(35)15-38-30/h6-12,15-17,22-23H,3-5,13-14,18H2,1-2H3,(H,38,39)(H,41,46)(H,43,45)(H,40,42,44)/t22-,23+/m1/s1.
What are the key properties of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 672.69 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 146326001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).