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

C17H26N4O3 — CID 175539384

IUPAC1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(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
InChIKeyNIHNKDBXLJTSJM-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.58
Rot. Bonds5

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

1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 175539384) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID175539384
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(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
InChIKeyNIHNKDBXLJTSJM-UHFFFAOYSA-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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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
[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
CID 166141736
1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906662
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
4-(azetidin-1-yl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;ethane
CID 177061372
2-methoxy-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101784
3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazine-2-carbonitrile
CID 115871352
(3R)-1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534932
4-(3,3-dimethylpiperidin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81222689
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 175831054
1-[1-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 164799166
(1S,4S)-5-[2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
CID 170315041

Frequently Asked Questions

What is the IUPAC name of 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 1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 175539384) is 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 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 1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CC1(O)CCCN(c2nc(OCC3(CO)CC3)nc3c2CNC3)C1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 1-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
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 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 175539384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).