methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C25H29F2N5O2 — CID 134272479

IUPACmethyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
SMILESCOC(=O)C[C@@H](Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C
InChIInChI=1S/C25H29F2N5O2/c1-13(2)32-8-7-15-22(29-19(25(3,4)5)11-20(33)34-6)30-23(31-24(15)32)17-12-28-21-16(17)9-14(26)10-18(21)27/h7-10,12-13,19,28H,11H2,1-6H3,(H,29,30,31)/t19-/m1/s1
InChIKeySWRCDARXYFWRHW-LJQANCHMSA-N
MW469.54 g/mol
LogP5.83
Rot. Bonds6

About methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 134272479) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
PubChem CID134272479
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Namemethyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
SMILESCOC(=O)C[C@@H](Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C
InChIInChI=1S/C25H29F2N5O2/c1-13(2)32-8-7-15-22(29-19(25(3,4)5)11-20(33)34-6)30-23(31-24(15)32)17-12-28-21-16(17)9-14(26)10-18(21)27/h7-10,12-13,19,28H,11H2,1-6H3,(H,29,30,31)/t19-/m1/s1
InChIKeySWRCDARXYFWRHW-LJQANCHMSA-N
XLogP5.83
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate with MolForge

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Related Compounds

methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 138685355
2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate
CID 145012763
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]pyridine-3-carbonitrile
CID 118871790
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid
CID 142287735
ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 144524146
methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 146458963
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
CID 130303904
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
CID 89401979
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135376297
3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
The IUPAC name of methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 134272479) is methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is COC(=O)C[C@@H](Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C.
What is the InChIKey of methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
The InChIKey is SWRCDARXYFWRHW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-13(2)32-8-7-15-22(29-19(25(3,4)5)11-20(33)34-6)30-23(31-24(15)32)17-12-28-21-16(17)9-14(26)10-18(21)27/h7-10,12-13,19,28H,11H2,1-6H3,(H,29,30,31)/t19-/m1/s1.
What are the key properties of methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 469.54 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 134272479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).