8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione

C19H20ClN7O2 — CID 129249164

IUPAC8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione
SMILESCn1c(N2CCC(N)C2)nc2[nH]c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)c21
InChIInChI=1S/C19H20ClN7O2/c1-25-15-16(23-18(25)26-6-5-10(21)8-26)24-19(29)27(17(15)28)9-11-7-12-13(20)3-2-4-14(12)22-11/h2-4,7,10,22H,5-6,8-9,21H2,1H3,(H,24,29)
InChIKeyYWDSZZGFUHRXNH-UHFFFAOYSA-N
MW413.87 g/mol
LogP1.14
Rot. Bonds3

About 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione

8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione (PubChem CID 129249164) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione
PubChem CID129249164
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione
SMILESCn1c(N2CCC(N)C2)nc2[nH]c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)c21
InChIInChI=1S/C19H20ClN7O2/c1-25-15-16(23-18(25)26-6-5-10(21)8-26)24-19(29)27(17(15)28)9-11-7-12-13(20)3-2-4-14(12)22-11/h2-4,7,10,22H,5-6,8-9,21H2,1H3,(H,24,29)
InChIKeyYWDSZZGFUHRXNH-UHFFFAOYSA-N
XLogP1.14
TPSA117.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione?
The IUPAC name of 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione (CID 129249164) is 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione?
The canonical SMILES for 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione is Cn1c(N2CCC(N)C2)nc2[nH]c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)c21.
What is the InChIKey of 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione?
The InChIKey is YWDSZZGFUHRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-25-15-16(23-18(25)26-6-5-10(21)8-26)24-19(29)27(17(15)28)9-11-7-12-13(20)3-2-4-14(12)22-11/h2-4,7,10,22H,5-6,8-9,21H2,1H3,(H,24,29).
What are the key properties of 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione?
8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione has a molecular weight of 413.87 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopyrrolidin-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-7-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 129249164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).