2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate

C25H30F3N5O3 — CID 145012763

IUPAC2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate
SMILESCC(C)COC(=O)CC(Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F)C(C)(C)C(=O)N(C)C
InChIInChI=1S/C25H30F3N5O3/c1-13(2)12-36-20(34)9-19(25(3,4)24(35)33(5)6)31-23-18(28)11-30-22(32-23)16-10-29-21-15(16)7-14(26)8-17(21)27/h7-8,10-11,13,19,29H,9,12H2,1-6H3,(H,30,31,32)
InChIKeySAFSCPDYXJMQOQ-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.53
Rot. Bonds9

About 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate

2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate (PubChem CID 145012763) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate
PubChem CID145012763
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate
SMILESCC(C)COC(=O)CC(Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F)C(C)(C)C(=O)N(C)C
InChIInChI=1S/C25H30F3N5O3/c1-13(2)12-36-20(34)9-19(25(3,4)24(35)33(5)6)31-23-18(28)11-30-22(32-23)16-10-29-21-15(16)7-14(26)8-17(21)27/h7-8,10-11,13,19,29H,9,12H2,1-6H3,(H,30,31,32)
InChIKeySAFSCPDYXJMQOQ-UHFFFAOYSA-N
XLogP4.53
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate with MolForge

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Related Compounds

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
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
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
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
[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate
CID 138646413
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
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 167524450
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
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696
(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
CID 121353524
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide
CID 118882902

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate?
The IUPAC name of 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) is 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate?
The canonical SMILES for 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate is CC(C)COC(=O)CC(Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F)C(C)(C)C(=O)N(C)C.
What is the InChIKey of 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate?
The InChIKey is SAFSCPDYXJMQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-13(2)12-36-20(34)9-19(25(3,4)24(35)33(5)6)31-23-18(28)11-30-22(32-23)16-10-29-21-15(16)7-14(26)8-17(21)27/h7-8,10-11,13,19,29H,9,12H2,1-6H3,(H,30,31,32).
What are the key properties of 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate?
2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate has a molecular weight of 505.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 145012763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).