3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C26H30N6O3 — CID 142201683

IUPAC3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESC/C=C\c1c(Cn2nc3c(c2-c2cc(C(C)=O)cn2C)c(=O)n(C)c(=O)n3CC2CC2)c[nH]c1C
InChIInChI=1S/C26H30N6O3/c1-6-7-20-15(2)27-11-19(20)14-32-23(21-10-18(16(3)33)13-29(21)4)22-24(28-32)31(12-17-8-9-17)26(35)30(5)25(22)34/h6-7,10-11,13,17,27H,8-9,12,14H2,1-5H3/b7-6-
InChIKeyYZUQNSVYGKEJDF-SREVYHEPSA-N
MW474.57 g/mol
LogP3.23
Rot. Bonds7

About 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 142201683) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID142201683
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESC/C=C\c1c(Cn2nc3c(c2-c2cc(C(C)=O)cn2C)c(=O)n(C)c(=O)n3CC2CC2)c[nH]c1C
InChIInChI=1S/C26H30N6O3/c1-6-7-20-15(2)27-11-19(20)14-32-23(21-10-18(16(3)33)13-29(21)4)22-24(28-32)31(12-17-8-9-17)26(35)30(5)25(22)34/h6-7,10-11,13,17,27H,8-9,12,14H2,1-5H3/b7-6-
InChIKeyYZUQNSVYGKEJDF-SREVYHEPSA-N
XLogP3.23
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 142201683) is 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is C/C=C\c1c(Cn2nc3c(c2-c2cc(C(C)=O)cn2C)c(=O)n(C)c(=O)n3CC2CC2)c[nH]c1C.
What is the InChIKey of 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is YZUQNSVYGKEJDF-SREVYHEPSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-6-7-20-15(2)27-11-19(20)14-32-23(21-10-18(16(3)33)13-29(21)4)22-24(28-32)31(12-17-8-9-17)26(35)30(5)25(22)34/h6-7,10-11,13,17,27H,8-9,12,14H2,1-5H3/b7-6-.
What are the key properties of 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 474.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1-methylpyrrol-2-yl)-7-(cyclopropylmethyl)-5-methyl-2-[[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 142201683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).