1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione

C22H29N7O2 — CID 59648331

IUPAC1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(NCCN4CCCC4)nc3)nc21
InChIInChI=1S/C22H29N7O2/c1-2-10-28-20-18(21(30)29(22(28)31)16-6-7-16)25-19(26-20)15-5-8-17(24-14-15)23-9-13-27-11-3-4-12-27/h5,8,14,16H,2-4,6-7,9-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyIPJLAGYROVYHDV-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.20
Rot. Bonds8

About 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione

1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione (PubChem CID 59648331) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione
PubChem CID59648331
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(NCCN4CCCC4)nc3)nc21
InChIInChI=1S/C22H29N7O2/c1-2-10-28-20-18(21(30)29(22(28)31)16-6-7-16)25-19(26-20)15-5-8-17(24-14-15)23-9-13-27-11-3-4-12-27/h5,8,14,16H,2-4,6-7,9-13H2,1H3,(H,23,24)(H,25,26)
InChIKeyIPJLAGYROVYHDV-UHFFFAOYSA-N
XLogP2.20
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione (CID 59648331) is 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(NCCN4CCCC4)nc3)nc21.
What is the InChIKey of 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
The InChIKey is IPJLAGYROVYHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-2-10-28-20-18(21(30)29(22(28)31)16-6-7-16)25-19(26-20)15-5-8-17(24-14-15)23-9-13-27-11-3-4-12-27/h5,8,14,16H,2-4,6-7,9-13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione has a molecular weight of 423.52 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-propyl-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).