5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C27H29F3N10O3 — CID 146468549

IUPAC5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H29F3N10O3/c1-36-22-24(34-26(31)40-25(22)33-23(35-40)19-3-2-10-42-19)39(27(36)41)9-6-37-4-7-38(8-5-37)18-12-20(16(29)11-15(18)28)43-21-14-32-13-17(21)30/h2-3,10-12,17,21,32H,4-9,13-14H2,1H3,(H2,31,34)/t17-,21+/m0/s1
InChIKeyOAMPWBJLWRGXGR-LAUBAEHRSA-N
MW598.59 g/mol
LogP1.41
Rot. Bonds7

About 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 146468549) has the molecular formula C27H29F3N10O3 and a molecular weight of 598.59 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID146468549
Molecular FormulaC27H29F3N10O3
Molecular Weight598.59 g/mol
Exact Mass598.24
IUPAC Name5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H29F3N10O3/c1-36-22-24(34-26(31)40-25(22)33-23(35-40)19-3-2-10-42-19)39(27(36)41)9-6-37-4-7-38(8-5-37)18-12-20(16(29)11-15(18)28)43-21-14-32-13-17(21)30/h2-3,10-12,17,21,32H,4-9,13-14H2,1H3,(H2,31,34)/t17-,21+/m0/s1
InChIKeyOAMPWBJLWRGXGR-LAUBAEHRSA-N
XLogP1.41
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one with MolForge

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Related Compounds

5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
CID 146468237
7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one;hydrochloride
CID 139465528
2-[5-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-2-methylpropanoic acid
CID 146467616
5-amino-3-[2-[4-[2,4-difluoro-5-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146468230
5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146468417
5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146467997
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
CID 146467244
5-amino-3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944262
N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
CID 146468222
5-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146468068
5-amino-3-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146468067
10-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467852

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 146468549) is 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is OAMPWBJLWRGXGR-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H29F3N10O3/c1-36-22-24(34-26(31)40-25(22)33-23(35-40)19-3-2-10-42-19)39(27(36)41)9-6-37-4-7-38(8-5-37)18-12-20(16(29)11-15(18)28)43-21-14-32-13-17(21)30/h2-3,10-12,17,21,32H,4-9,13-14H2,1H3,(H2,31,34)/t17-,21+/m0/s1.
What are the key properties of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 598.59 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).