[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol

C18H28N4O2 — CID 166141736

IUPAC[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
SMILESCC1CCCCCN1c1nc(OCC2(CO)CC2)nc2c1CNC2
InChIInChI=1S/C18H28N4O2/c1-13-5-3-2-4-8-22(13)16-14-9-19-10-15(14)20-17(21-16)24-12-18(11-23)6-7-18/h13,19,23H,2-12H2,1H3
InChIKeyUZWOKAOLAXBFAC-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.00
Rot. Bonds5

About [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol

[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol (PubChem CID 166141736) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
PubChem CID166141736
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
SMILESCC1CCCCCN1c1nc(OCC2(CO)CC2)nc2c1CNC2
InChIInChI=1S/C18H28N4O2/c1-13-5-3-2-4-8-22(13)16-14-9-19-10-15(14)20-17(21-16)24-12-18(11-23)6-7-18/h13,19,23H,2-12H2,1H3
InChIKeyUZWOKAOLAXBFAC-UHFFFAOYSA-N
XLogP2.00
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol?
The IUPAC name of [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol (CID 166141736) is [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol is CC1CCCCCN1c1nc(OCC2(CO)CC2)nc2c1CNC2.
What is the InChIKey of [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol?
The InChIKey is UZWOKAOLAXBFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-5-3-2-4-8-22(13)16-14-9-19-10-15(14)20-17(21-16)24-12-18(11-23)6-7-18/h13,19,23H,2-12H2,1H3.
What are the key properties of [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol?
[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol has a molecular weight of 332.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol is sourced from PubChem (CID 166141736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).