ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene

C26H37N7O2 — CID 142201588

IUPACethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
SMILESC/C=C\c1cc(Cn2nc3c(c2-c2nccn2C)c(=O)[nH]c(=O)n3CC(C)C)c[nH]1.C=CC.CC
InChIInChI=1S/C21H25N7O2.C3H6.C2H6/c1-5-6-15-9-14(10-23-15)12-28-17(19-22-7-8-26(19)4)16-18(25-28)27(11-13(2)3)21(30)24-20(16)29;1-3-2;1-2/h5-10,13,23H,11-12H2,1-4H3,(H,24,29,30);3H,1H2,2H3;1-2H3/b6-5-;;
InChIKeyFSETXBVNHXLUCH-XNOMRPDFSA-N
MW479.63 g/mol
LogP4.57
Rot. Bonds6

About ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene

ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene (PubChem CID 142201588) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene.

Molecular Properties

Compound Nameethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
PubChem CID142201588
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Nameethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
SMILESC/C=C\c1cc(Cn2nc3c(c2-c2nccn2C)c(=O)[nH]c(=O)n3CC(C)C)c[nH]1.C=CC.CC
InChIInChI=1S/C21H25N7O2.C3H6.C2H6/c1-5-6-15-9-14(10-23-15)12-28-17(19-22-7-8-26(19)4)16-18(25-28)27(11-13(2)3)21(30)24-20(16)29;1-3-2;1-2/h5-10,13,23H,11-12H2,1-4H3,(H,24,29,30);3H,1H2,2H3;1-2H3/b6-5-;;
InChIKeyFSETXBVNHXLUCH-XNOMRPDFSA-N
XLogP4.57
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
The IUPAC name of ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene (CID 142201588) is ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene.
What is the SMILES notation for ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
The canonical SMILES for ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene is C/C=C\c1cc(Cn2nc3c(c2-c2nccn2C)c(=O)[nH]c(=O)n3CC(C)C)c[nH]1.C=CC.CC.
What is the InChIKey of ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
The InChIKey is FSETXBVNHXLUCH-XNOMRPDFSA-N. The full InChI is InChI=1S/C21H25N7O2.C3H6.C2H6/c1-5-6-15-9-14(10-23-15)12-28-17(19-22-7-8-26(19)4)16-18(25-28)27(11-13(2)3)21(30)24-20(16)29;1-3-2;1-2/h5-10,13,23H,11-12H2,1-4H3,(H,24,29,30);3H,1H2,2H3;1-2H3/b6-5-;;.
What are the key properties of ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene has a molecular weight of 479.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene is sourced from PubChem (CID 142201588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).