5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol

C25H31N5O — CID 139418921

IUPAC5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC(C)CCC(C)O)c2)C2CCC3C2)n1
InChIInChI=1S/C25H31N5O/c1-15-5-4-6-21(27-15)23-24(30-20-10-9-19(13-20)25(30)29-23)18-11-12-26-22(14-18)28-16(2)7-8-17(3)31/h4-6,11-12,14,16-17,19-20,31H,7-10,13H2,1-3H3,(H,26,28)
InChIKeyPSRRERBUHLXASG-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.10
Rot. Bonds7

About 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol

5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol (PubChem CID 139418921) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol.

Molecular Properties

Compound Name5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol
PubChem CID139418921
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC(C)CCC(C)O)c2)C2CCC3C2)n1
InChIInChI=1S/C25H31N5O/c1-15-5-4-6-21(27-15)23-24(30-20-10-9-19(13-20)25(30)29-23)18-11-12-26-22(14-18)28-16(2)7-8-17(3)31/h4-6,11-12,14,16-17,19-20,31H,7-10,13H2,1-3H3,(H,26,28)
InChIKeyPSRRERBUHLXASG-UHFFFAOYSA-N
XLogP5.10
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol?
The IUPAC name of 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol (CID 139418921) is 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol.
What is the SMILES notation for 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol?
The canonical SMILES for 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol is Cc1cccc(-c2nc3n(c2-c2ccnc(NC(C)CCC(C)O)c2)C2CCC3C2)n1.
What is the InChIKey of 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol?
The InChIKey is PSRRERBUHLXASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-15-5-4-6-21(27-15)23-24(30-20-10-9-19(13-20)25(30)29-23)18-11-12-26-22(14-18)28-16(2)7-8-17(3)31/h4-6,11-12,14,16-17,19-20,31H,7-10,13H2,1-3H3,(H,26,28).
What are the key properties of 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol?
5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol has a molecular weight of 417.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]hexan-2-ol is sourced from PubChem (CID 139418921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).