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

C17H24F2N4O3 — CID 175539366

IUPAC1-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OC[C@]3(CO)CC3(F)F)nc3c2CNC3)C1
InChIInChI=1S/C17H24F2N4O3/c1-15(25)3-2-4-23(8-15)13-11-5-20-6-12(11)21-14(22-13)26-10-16(9-24)7-17(16,18)19/h20,24-25H,2-10H2,1H3/t15?,16-/m1/s1
InChIKeySBKDXBAEZUIGPB-OEMAIJDKSA-N
MW370.40 g/mol
LogP0.83
Rot. Bonds5

About 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

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 (PubChem CID 175539366) has the molecular formula C17H24F2N4O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID175539366
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Name1-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OC[C@]3(CO)CC3(F)F)nc3c2CNC3)C1
InChIInChI=1S/C17H24F2N4O3/c1-15(25)3-2-4-23(8-15)13-11-5-20-6-12(11)21-14(22-13)26-10-16(9-24)7-17(16,18)19/h20,24-25H,2-10H2,1H3/t15?,16-/m1/s1
InChIKeySBKDXBAEZUIGPB-OEMAIJDKSA-N
XLogP0.83
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CCCN(c2nc(OC[C@]3(CO)CC3(F)F)nc3c2CNC3)C1.
What is the InChIKey of 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?
The InChIKey is SBKDXBAEZUIGPB-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H24F2N4O3/c1-15(25)3-2-4-23(8-15)13-11-5-20-6-12(11)21-14(22-13)26-10-16(9-24)7-17(16,18)19/h20,24-25H,2-10H2,1H3/t15?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175539366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).