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

C17H26N4O3 — CID 167284572

IUPAC(3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(OCC3(CO)CC3)nc3c2CNC3)C1
InChIInChI=1S/C17H26N4O3/c1-16(23)3-2-6-21(9-16)14-12-7-18-8-13(12)19-15(20-14)24-11-17(10-22)4-5-17/h18,22-23H,2-11H2,1H3/t16-/m1/s1
InChIKeyNIHNKDBXLJTSJM-MRXNPFEDSA-N
MW334.42 g/mol
LogP0.58
Rot. Bonds5

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

(3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 167284572) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID167284572
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESC[C@@]1(O)CCCN(c2nc(OCC3(CO)CC3)nc3c2CNC3)C1
InChIInChI=1S/C17H26N4O3/c1-16(23)3-2-6-21(9-16)14-12-7-18-8-13(12)19-15(20-14)24-11-17(10-22)4-5-17/h18,22-23H,2-11H2,1H3/t16-/m1/s1
InChIKeyNIHNKDBXLJTSJM-MRXNPFEDSA-N
XLogP0.58
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 167284572) is (3R)-1-[2-[[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 (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is C[C@@]1(O)CCCN(c2nc(OCC3(CO)CC3)nc3c2CNC3)C1.
What is the InChIKey of (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is NIHNKDBXLJTSJM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-16(23)3-2-6-21(9-16)14-12-7-18-8-13(12)19-15(20-14)24-11-17(10-22)4-5-17/h18,22-23H,2-11H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 334.42 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 167284572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).