1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C25H33FN6O3 — CID 90748783

IUPAC1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOCc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)cc1F
InChIInChI=1S/C25H33FN6O3/c1-15(2)32-13-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(4)33)29-23(20)27-16(3)18-6-7-19(14-35-5)21(26)12-18/h6-7,12-13,15-16,34H,8-11,14H2,1-5H3,(H,27,28,29)/t16-/m1/s1
InChIKeyWNSUFAKDAXEXQL-MRXNPFEDSA-N
MW484.58 g/mol
LogP3.84
Rot. Bonds7

About 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90748783) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90748783
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOCc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)cc1F
InChIInChI=1S/C25H33FN6O3/c1-15(2)32-13-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(4)33)29-23(20)27-16(3)18-6-7-19(14-35-5)21(26)12-18/h6-7,12-13,15-16,34H,8-11,14H2,1-5H3,(H,27,28,29)/t16-/m1/s1
InChIKeyWNSUFAKDAXEXQL-MRXNPFEDSA-N
XLogP3.84
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[7-(5-Hydroxypyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 136351666
4-[2-[[2-(5-Fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol
CID 46214023
6-(3,6-dihydro-2H-pyran-4-yl)-5-[9-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]purin-2-yl]pyridin-3-ol
CID 68941091
1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90696193
1-[4-[4-[[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90708866
1-[4-[4-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90719219
1-[4-[4-[[1-(4-Fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone
CID 90782329
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90791880
1-[4-[7-Hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90797666
2-[2-(Dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90801248
4-[Bis(4-fluorophenyl)methylamino]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90804749
1-[4-[6-Ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90805381

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90748783) is 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is COCc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)cc1F.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is WNSUFAKDAXEXQL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-15(2)32-13-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(4)33)29-23(20)27-16(3)18-6-7-19(14-35-5)21(26)12-18/h6-7,12-13,15-16,34H,8-11,14H2,1-5H3,(H,27,28,29)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 484.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90748783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).