tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C24H37F2N5O4 — CID 175539376

IUPACtert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN(C)C[C@@]1(COc2nc3c(c(N4CCCC(C)(O)C4)n2)CN(C(=O)OC(C)(C)C)C3)CC1(F)F
InChIInChI=1S/C24H37F2N5O4/c1-21(2,3)35-20(32)31-10-16-17(11-31)27-19(28-18(16)30-9-7-8-22(4,33)13-30)34-15-23(14-29(5)6)12-24(23,25)26/h33H,7-15H2,1-6H3/t22?,23-/m1/s1
InChIKeyOGAAMTIWUORSOQ-OZAIVSQSSA-N
MW497.59 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 175539376) has the molecular formula C24H37F2N5O4 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID175539376
Molecular FormulaC24H37F2N5O4
Molecular Weight497.59 g/mol
Exact Mass497.28
IUPAC Nametert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN(C)C[C@@]1(COc2nc3c(c(N4CCCC(C)(O)C4)n2)CN(C(=O)OC(C)(C)C)C3)CC1(F)F
InChIInChI=1S/C24H37F2N5O4/c1-21(2,3)35-20(32)31-10-16-17(11-31)27-19(28-18(16)30-9-7-8-22(4,33)13-30)34-15-23(14-29(5)6)12-24(23,25)26/h33H,7-15H2,1-6H3/t22?,23-/m1/s1
InChIKeyOGAAMTIWUORSOQ-OZAIVSQSSA-N
XLogP3.04
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

1-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175539366
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 175831054
tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164798992
1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906662
1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175539384
1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6-(8-methylnaphthalene-1-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
CID 166141760
tert-butyl 2-methylsulfinyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 157023404
tert-butyl 2-methylsulfonyl-4-[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 175897162
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 171476681
tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
CID 169255750
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 175539376) is tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CN(C)C[C@@]1(COc2nc3c(c(N4CCCC(C)(O)C4)n2)CN(C(=O)OC(C)(C)C)C3)CC1(F)F.
What is the InChIKey of tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is OGAAMTIWUORSOQ-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H37F2N5O4/c1-21(2,3)35-20(32)31-10-16-17(11-31)27-19(28-18(16)30-9-7-8-22(4,33)13-30)34-15-23(14-29(5)6)12-24(23,25)26/h33H,7-15H2,1-6H3/t22?,23-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 175539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).