2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone

C25H23ClFN5O4 — CID 137032057

IUPAC2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cc1)N1CCOCC1CO
InChIInChI=1S/C25H23ClFN5O4/c26-17-2-1-3-18(27)21(17)23-30-19-11-28-25(35)22(19)24(31-23)29-15-6-4-14(5-7-15)10-20(34)32-8-9-36-13-16(32)12-33/h1-7,11,16,28,33,35H,8-10,12-13H2,(H,29,30,31)
InChIKeyGVIFPRUSFUNCFN-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.63
Rot. Bonds6

About 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone

2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone (PubChem CID 137032057) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone
PubChem CID137032057
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cc1)N1CCOCC1CO
InChIInChI=1S/C25H23ClFN5O4/c26-17-2-1-3-18(27)21(17)23-30-19-11-28-25(35)22(19)24(31-23)29-15-6-4-14(5-7-15)10-20(34)32-8-9-36-13-16(32)12-33/h1-7,11,16,28,33,35H,8-10,12-13H2,(H,29,30,31)
InChIKeyGVIFPRUSFUNCFN-UHFFFAOYSA-N
XLogP3.63
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone with MolForge

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Related Compounds

tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate
CID 137018958
2-[6-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-N-methyl-N-piperidin-4-ylacetamide
CID 137019721
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone
CID 137019934
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
CID 137022520
3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one
CID 137029631
N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 137029794
1-[1-[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-5-methylazepan-2-yl]-2-methylpropan-1-one
CID 137035445
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide
CID 137036875
2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137036899
2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
CID 137047578
2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone
CID 137047606
2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-ethylacetamide
CID 137051980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone (CID 137032057) is 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c[nH]c(O)c23)cc1)N1CCOCC1CO.
What is the InChIKey of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone?
The InChIKey is GVIFPRUSFUNCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c26-17-2-1-3-18(27)21(17)23-30-19-11-28-25(35)22(19)24(31-23)29-15-6-4-14(5-7-15)10-20(34)32-8-9-36-13-16(32)12-33/h1-7,11,16,28,33,35H,8-10,12-13H2,(H,29,30,31).
What are the key properties of 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone?
2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone has a molecular weight of 511.94 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-chloro-6-fluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(hydroxymethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 137032057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).