5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C20H26N8O — CID 118968959

IUPAC5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(N3CCCNCC3)ccc2N2CCC1CC2
InChIInChI=1S/C20H26N8O/c29-20(24-17-4-8-22-14-23-17)28-15-5-11-26(12-6-15)16-2-3-18(25-19(16)28)27-10-1-7-21-9-13-27/h2-4,8,14-15,21H,1,5-7,9-13H2,(H,22,23,24,29)
InChIKeyHACJQOFQYZENAF-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.69
Rot. Bonds2

About 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968959) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118968959
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncn1)N1c2nc(N3CCCNCC3)ccc2N2CCC1CC2
InChIInChI=1S/C20H26N8O/c29-20(24-17-4-8-22-14-23-17)28-15-5-11-26(12-6-15)16-2-3-18(25-19(16)28)27-10-1-7-21-9-13-27/h2-4,8,14-15,21H,1,5-7,9-13H2,(H,22,23,24,29)
InChIKeyHACJQOFQYZENAF-UHFFFAOYSA-N
XLogP1.69
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969355
(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107281
N-pyrimidin-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118132958
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9R)-5-(3-methylpiperidin-1-yl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 153196751
5-(6-piperidin-1-yl-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107292
(9R)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437182
1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 134254383
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
(4R)-4-methyl-7-(5-methyl-3-pyridinyl)-N-pyrimidin-4-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124863
(9S)-N-(2,6-dimethyl-4-pyridinyl)-5-(3-methylpiperidin-1-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158229199

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118968959) is 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccncn1)N1c2nc(N3CCCNCC3)ccc2N2CCC1CC2.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HACJQOFQYZENAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c29-20(24-17-4-8-22-14-23-17)28-15-5-11-26(12-6-15)16-2-3-18(25-19(16)28)27-10-1-7-21-9-13-27/h2-4,8,14-15,21H,1,5-7,9-13H2,(H,22,23,24,29).
What are the key properties of 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118968959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).