(3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C19H29F2N5O2 — CID 166141743

IUPAC(3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCN(C)C[C@@]1(COc2nc3c(c(N4CCC[C@@](C)(O)C4)n2)CNC3)CC1(F)F
InChIInChI=1S/C19H29F2N5O2/c1-17(27)5-4-6-26(10-17)15-13-7-22-8-14(13)23-16(24-15)28-12-18(11-25(2)3)9-19(18,20)21/h22,27H,4-12H2,1-3H3/t17-,18-/m1/s1
InChIKeyGIHXYQDBAGGVBZ-QZTJIDSGSA-N
MW397.47 g/mol
LogP1.40
Rot. Bonds6

About (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 166141743) has the molecular formula C19H29F2N5O2 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID166141743
Molecular FormulaC19H29F2N5O2
Molecular Weight397.47 g/mol
Exact Mass397.23
IUPAC Name(3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCN(C)C[C@@]1(COc2nc3c(c(N4CCC[C@@](C)(O)C4)n2)CNC3)CC1(F)F
InChIInChI=1S/C19H29F2N5O2/c1-17(27)5-4-6-26(10-17)15-13-7-22-8-14(13)23-16(24-15)28-12-18(11-25(2)3)9-19(18,20)21/h22,27H,4-12H2,1-3H3/t17-,18-/m1/s1
InChIKeyGIHXYQDBAGGVBZ-QZTJIDSGSA-N
XLogP1.40
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 166141743) is (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CN(C)C[C@@]1(COc2nc3c(c(N4CCC[C@@](C)(O)C4)n2)CNC3)CC1(F)F.
What is the InChIKey of (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is GIHXYQDBAGGVBZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H29F2N5O2/c1-17(27)5-4-6-26(10-17)15-13-7-22-8-14(13)23-16(24-15)28-12-18(11-25(2)3)9-19(18,20)21/h22,27H,4-12H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 397.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 166141743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).