8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

C20H26N6O2 — CID 59648315

IUPAC8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC4CC4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N6O2/c1-3-9-25-18-16(19(27)26(10-4-2)20(25)28)23-17(24-18)14-7-8-15(22-12-14)21-11-13-5-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYWJREELZTQMSJI-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.59
Rot. Bonds8

About 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 59648315) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID59648315
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC4CC4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N6O2/c1-3-9-25-18-16(19(27)26(10-4-2)20(25)28)23-17(24-18)14-7-8-15(22-12-14)21-11-13-5-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYWJREELZTQMSJI-UHFFFAOYSA-N
XLogP2.59
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 59648315) is 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(NCC4CC4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is YWJREELZTQMSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-3-9-25-18-16(19(27)26(10-4-2)20(25)28)23-17(24-18)14-7-8-15(22-12-14)21-11-13-5-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 382.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(cyclopropylmethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 59648315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).