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

C22H33N7O2 — CID 11362363

IUPAC8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(N4CCCN(C)CC4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C22H33N7O2/c1-4-9-28-20-18(21(30)29(10-5-2)22(28)31)24-19(25-20)16-7-8-17(23-15-16)27-12-6-11-26(3)13-14-27/h7-8,15,18,20H,4-6,9-14H2,1-3H3,(H,24,25)
InChIKeySRWGBUSFJSTNHD-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.35
Rot. Bonds6

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

8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 11362363) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID11362363
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(N4CCCN(C)CC4)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C22H33N7O2/c1-4-9-28-20-18(21(30)29(10-5-2)22(28)31)24-19(25-20)16-7-8-17(23-15-16)27-12-6-11-26(3)13-14-27/h7-8,15,18,20H,4-6,9-14H2,1-3H3,(H,24,25)
InChIKeySRWGBUSFJSTNHD-UHFFFAOYSA-N
XLogP1.35
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione (CID 11362363) is 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione is CCCN1C(=O)C2NC(c3ccc(N4CCCN(C)CC4)nc3)=NC2N(CCC)C1=O.
What is the InChIKey of 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is SRWGBUSFJSTNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-4-9-28-20-18(21(30)29(10-5-2)22(28)31)24-19(25-20)16-7-8-17(23-15-16)27-12-6-11-26(3)13-14-27/h7-8,15,18,20H,4-6,9-14H2,1-3H3,(H,24,25).
What are the key properties of 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 427.55 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 11362363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).