5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C27H32N6O2 — CID 142201666

IUPAC5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccn3C)n(Cc3c[nH]c4c3CC/C=C\C=CC4)nc21
InChIInChI=1S/C27H32N6O2/c1-18(2)16-32-25-23(26(34)31(4)27(32)35)24(22-13-10-14-30(22)3)33(29-25)17-19-15-28-21-12-9-7-5-6-8-11-20(19)21/h5-7,9-10,13-15,18,28H,8,11-12,16-17H2,1-4H3/b6-5-,9-7?
InChIKeySHBQYBQCCDSNCA-SQYRMKJNSA-N
MW472.59 g/mol
LogP3.54
Rot. Bonds5

About 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 142201666) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID142201666
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccn3C)n(Cc3c[nH]c4c3CC/C=C\C=CC4)nc21
InChIInChI=1S/C27H32N6O2/c1-18(2)16-32-25-23(26(34)31(4)27(32)35)24(22-13-10-14-30(22)3)33(29-25)17-19-15-28-21-12-9-7-5-6-8-11-20(19)21/h5-7,9-10,13-15,18,28H,8,11-12,16-17H2,1-4H3/b6-5-,9-7?
InChIKeySHBQYBQCCDSNCA-SQYRMKJNSA-N
XLogP3.54
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 142201666) is 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccn3C)n(Cc3c[nH]c4c3CC/C=C\C=CC4)nc21.
What is the InChIKey of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is SHBQYBQCCDSNCA-SQYRMKJNSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18(2)16-32-25-23(26(34)31(4)27(32)35)24(22-13-10-14-30(22)3)33(29-25)17-19-15-28-21-12-9-7-5-6-8-11-20(19)21/h5-7,9-10,13-15,18,28H,8,11-12,16-17H2,1-4H3/b6-5-,9-7?.
What are the key properties of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 472.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 142201666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).