2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide

C20H18F2N6O2 — CID 140689215

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1cc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H18F2N6O2/c1-2-23-16(29)10-28-9-11(7-25-28)6-14-18-15(8-24-20(18)30)27-19(26-14)17-12(21)4-3-5-13(17)22/h3-5,7,9H,2,6,8,10H2,1H3,(H,23,29)(H,24,30)
InChIKeyPUWVSRQRRVBPDT-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.59
Rot. Bonds6

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide (PubChem CID 140689215) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
PubChem CID140689215
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1cc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H18F2N6O2/c1-2-23-16(29)10-28-9-11(7-25-28)6-14-18-15(8-24-20(18)30)27-19(26-14)17-12(21)4-3-5-13(17)22/h3-5,7,9H,2,6,8,10H2,1H3,(H,23,29)(H,24,30)
InChIKeyPUWVSRQRRVBPDT-UHFFFAOYSA-N
XLogP1.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 157410146
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetic acid
CID 118341324
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid
CID 157239592
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 140736319
4-[[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 147263794
2-(3,5-difluoro-4-pyridinyl)-4-(2-ethylhydrazinyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 167133487
ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-hydroxypropanoate
CID 122520377
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507125
2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118382578
2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341442
2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 159404659
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 146919244

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide (CID 140689215) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide is CCNC(=O)Cn1cc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide?
The InChIKey is PUWVSRQRRVBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c1-2-23-16(29)10-28-9-11(7-25-28)6-14-18-15(8-24-20(18)30)27-19(26-14)17-12(21)4-3-5-13(17)22/h3-5,7,9H,2,6,8,10H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide has a molecular weight of 412.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 140689215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).