[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-[(4-methoxyphenyl)methyl]carbamate

C33H32F2N8O4 — CID 146309971

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-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCc2ccnc(C(=O)N[C@H]3CCC[C@@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)cc1
InChIInChI=1S/C33H32F2N8O4/c1-46-24-7-5-19(6-8-24)14-40-33(45)47-18-20-9-10-36-28(11-20)32(44)42-23-4-2-3-22(13-23)41-31-27(35)17-39-30(43-31)26-16-38-29-25(26)12-21(34)15-37-29/h5-12,15-17,22-23H,2-4,13-14,18H2,1H3,(H,37,38)(H,40,45)(H,42,44)(H,39,41,43)/t22-,23+/m1/s1
InChIKeyCAJAQFSIEPIKJU-PKTZIBPZSA-N
MW642.67 g/mol
LogP5.28
Rot. Bonds10

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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 146309971) has the molecular formula C33H32F2N8O4 and a molecular weight of 642.67 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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]carbamate
PubChem CID146309971
Molecular FormulaC33H32F2N8O4
Molecular Weight642.67 g/mol
Exact Mass642.25
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-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCc2ccnc(C(=O)N[C@H]3CCC[C@@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)cc1
InChIInChI=1S/C33H32F2N8O4/c1-46-24-7-5-19(6-8-24)14-40-33(45)47-18-20-9-10-36-28(11-20)32(44)42-23-4-2-3-22(13-23)41-31-27(35)17-39-30(43-31)26-16-38-29-25(26)12-21(34)15-37-29/h5-12,15-17,22-23H,2-4,13-14,18H2,1H3,(H,37,38)(H,40,45)(H,42,44)(H,39,41,43)/t22-,23+/m1/s1
InChIKeyCAJAQFSIEPIKJU-PKTZIBPZSA-N
XLogP5.28
TPSA156.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(4-methoxyphenyl)methyl]carbamate with MolForge

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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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]carbamate (CID 146309971) 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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OCc2ccnc(C(=O)N[C@H]3CCC[C@@H](Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)C3)c2)cc1.
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-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is CAJAQFSIEPIKJU-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H32F2N8O4/c1-46-24-7-5-19(6-8-24)14-40-33(45)47-18-20-9-10-36-28(11-20)32(44)42-23-4-2-3-22(13-23)41-31-27(35)17-39-30(43-31)26-16-38-29-25(26)12-21(34)15-37-29/h5-12,15-17,22-23H,2-4,13-14,18H2,1H3,(H,37,38)(H,40,45)(H,42,44)(H,39,41,43)/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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 642.67 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 146309971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).