8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione

C22H32N6O2 — CID 11452670

IUPAC8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(NC4CCCCC4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C22H32N6O2/c1-3-12-27-20-18(21(29)28(13-4-2)22(27)30)25-19(26-20)15-10-11-17(23-14-15)24-16-8-6-5-7-9-16/h10-11,14,16,18,20H,3-9,12-13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDEPJNBADMWCPDE-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.95
Rot. Bonds7

About 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione

8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 11452670) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID11452670
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(NC4CCCCC4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C22H32N6O2/c1-3-12-27-20-18(21(29)28(13-4-2)22(27)30)25-19(26-20)15-10-11-17(23-14-15)24-16-8-6-5-7-9-16/h10-11,14,16,18,20H,3-9,12-13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDEPJNBADMWCPDE-UHFFFAOYSA-N
XLogP2.95
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Related Compounds

8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 11750454
1,3-dipropyl-8-[6-(thiophen-2-ylmethylamino)-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
CID 11350809
8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054307
1,3-dimethyl-8-[6-[(2-oxo-2-pyridin-3-ylethyl)amino]-3-pyridinyl]-5,7-dihydro-4H-purine-2,6-dione
CID 11269395
N-[6-(cyclohexylamino)-3-pyridinyl]butanamide
CID 113010038
N-[6-(cyclohexylamino)-3-pyridinyl]propanamide
CID 113010037
N-cyclohexyl-5-ethylpyridin-2-amine;ethane;methane;molecular hydrogen
CID 143849995
N-[6-(cyclopentylamino)-3-pyridinyl]butanamide
CID 113009849
8-(cyclohexylamino)-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78205157
8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
CID 73281636
5-(bromomethyl)-N-cyclohexylpyridin-2-amine
CID 139898305
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091

Frequently Asked Questions

What is the IUPAC name of 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione (CID 11452670) is 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione is CCCN1C(=O)C2NC(c3ccc(NC4CCCCC4)nc3)=NC2N(CCC)C1=O.
What is the InChIKey of 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is DEPJNBADMWCPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-3-12-27-20-18(21(29)28(13-4-2)22(27)30)25-19(26-20)15-10-11-17(23-14-15)24-16-8-6-5-7-9-16/h10-11,14,16,18,20H,3-9,12-13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 412.54 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(cyclohexylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 11452670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).