2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide

C24H22F2N6O2 — CID 118348110

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)N[C@@H]1CCNC1
InChIInChI=1S/C24H22F2N6O2/c25-16-2-1-3-17(26)20(16)22-31-18-12-28-24(34)21(18)23(32-22)30-14-6-4-13(5-7-14)10-19(33)29-15-8-9-27-11-15/h1-7,15,27H,8-12H2,(H,28,34)(H,29,33)(H,30,31,32)/t15-/m1/s1
InChIKeyACRXLSARLFHDEO-OAHLLOKOSA-N
MW464.48 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide (PubChem CID 118348110) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide
PubChem CID118348110
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)N[C@@H]1CCNC1
InChIInChI=1S/C24H22F2N6O2/c25-16-2-1-3-17(26)20(16)22-31-18-12-28-24(34)21(18)23(32-22)30-14-6-4-13(5-7-14)10-19(33)29-15-8-9-27-11-15/h1-7,15,27H,8-12H2,(H,28,34)(H,29,33)(H,30,31,32)/t15-/m1/s1
InChIKeyACRXLSARLFHDEO-OAHLLOKOSA-N
XLogP2.43
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
4-[4-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341344
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
2-(2,6-Difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341392
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
CID 122507161
Tyk2-IN-12
CID 138739713
N-(2-methylpropyl)-2-[4-[(5-oxo-2-phenyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 72697151
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027679
N-(((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,4-difluorobenzamide
CID 45484984
3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 57404049

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]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide (CID 118348110) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1)N[C@@H]1CCNC1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide?
The InChIKey is ACRXLSARLFHDEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c25-16-2-1-3-17(26)20(16)22-31-18-12-28-24(34)21(18)23(32-22)30-14-6-4-13(5-7-14)10-19(33)29-15-8-9-27-11-15/h1-7,15,27H,8-12H2,(H,28,34)(H,29,33)(H,30,31,32)/t15-/m1/s1.
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide has a molecular weight of 464.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 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]amino]phenyl]-N-[(3R)-pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 118348110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).