2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C28H36ClN7O3 — CID 142201579

IUPAC2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C3CC(C4OC4N(C)C)CN3C)n(Cc3c[nH]c4ccc(Cl)cc34)nc21
InChIInChI=1S/C28H36ClN7O3/c1-15(2)12-35-25-22(26(37)34(6)28(35)38)23(21-9-16(13-33(21)5)24-27(39-24)32(3)4)36(31-25)14-17-11-30-20-8-7-18(29)10-19(17)20/h7-8,10-11,15-16,21,24,27,30H,9,12-14H2,1-6H3
InChIKeyQUNMSVWFXNXJHM-UHFFFAOYSA-N
MW554.10 g/mol
LogP3.02
Rot. Bonds7

About 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 142201579) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID142201579
Molecular FormulaC28H36ClN7O3
Molecular Weight554.10 g/mol
Exact Mass553.26
IUPAC Name2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C3CC(C4OC4N(C)C)CN3C)n(Cc3c[nH]c4ccc(Cl)cc34)nc21
InChIInChI=1S/C28H36ClN7O3/c1-15(2)12-35-25-22(26(37)34(6)28(35)38)23(21-9-16(13-33(21)5)24-27(39-24)32(3)4)36(31-25)14-17-11-30-20-8-7-18(29)10-19(17)20/h7-8,10-11,15-16,21,24,27,30H,9,12-14H2,1-6H3
InChIKeyQUNMSVWFXNXJHM-UHFFFAOYSA-N
XLogP3.02
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.10
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 142201579) is 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(C3CC(C4OC4N(C)C)CN3C)n(Cc3c[nH]c4ccc(Cl)cc34)nc21.
What is the InChIKey of 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is QUNMSVWFXNXJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-15(2)12-35-25-22(26(37)34(6)28(35)38)23(21-9-16(13-33(21)5)24-27(39-24)32(3)4)36(31-25)14-17-11-30-20-8-7-18(29)10-19(17)20/h7-8,10-11,15-16,21,24,27,30H,9,12-14H2,1-6H3.
What are the key properties of 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 554.10 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 142201579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).