9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C27H33N5O4 — CID 90275022

IUPAC9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(CC3(n4ccc5cccnc54)CCCC3)nc1=O)CCN(C1COC1)C2=O
InChIInChI=1S/C27H33N5O4/c1-2-3-15-36-23-22-26(34)30(20-17-35-18-20)13-14-31(22)21(29-25(23)33)16-27(9-4-5-10-27)32-12-8-19-7-6-11-28-24(19)32/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3
InChIKeyQZAOIPXBMMPROM-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.14
Rot. Bonds8

About 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90275022) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90275022
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCCCOc1c2n(c(CC3(n4ccc5cccnc54)CCCC3)nc1=O)CCN(C1COC1)C2=O
InChIInChI=1S/C27H33N5O4/c1-2-3-15-36-23-22-26(34)30(20-17-35-18-20)13-14-31(22)21(29-25(23)33)16-27(9-4-5-10-27)32-12-8-19-7-6-11-28-24(19)32/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3
InChIKeyQZAOIPXBMMPROM-UHFFFAOYSA-N
XLogP3.14
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-2-(oxetan-3-yl)-6-[(1-phenylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725973
9-butoxy-6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 90275047
6-[(2-bromophenyl)methyl]-9-butoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 90274925
5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
CID 90429399
11-hydroxy-14-[(1-phenylcyclopentyl)methyl]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451935
5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridazine-3-carboxylic acid
CID 123399268
1-(2-propan-2-ylphenyl)-3-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]urea
CID 67792036
butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate
CID 132512074
1-cyclopropyl-3-(4-propoxyphenyl)-1,8-naphthyridin-2-one
CID 139602407
3-butoxy-N-ethyl-1-[3-(hydroxymethyl)oxetan-3-yl]-4-oxopyridine-2-carboxamide
CID 121401640
(3R)-11-pentoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 169100207
(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 175675069

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90275022) is 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCCCOc1c2n(c(CC3(n4ccc5cccnc54)CCCC3)nc1=O)CCN(C1COC1)C2=O.
What is the InChIKey of 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is QZAOIPXBMMPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-2-3-15-36-23-22-26(34)30(20-17-35-18-20)13-14-31(22)21(29-25(23)33)16-27(9-4-5-10-27)32-12-8-19-7-6-11-28-24(19)32/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3.
What are the key properties of 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 491.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-2-(oxetan-3-yl)-6-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90275022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).