3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one

C24H28F3N7O — CID 68606756

IUPAC3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one
SMILESCc1nc(NCCCN(C)C)ccc1NC1=NC23N=CC=C(C(F)(F)F)C=C2CC(=O)CC3=CN1
InChIInChI=1S/C24H28F3N7O/c1-15-20(5-6-21(31-15)28-8-4-10-34(2)3)32-22-29-14-18-13-19(35)12-17-11-16(24(25,26)27)7-9-30-23(17,18)33-22/h5-7,9,11,14H,4,8,10,12-13H2,1-3H3,(H,28,31)(H2,29,32,33)
InChIKeyKXAXQBDEHGLPBG-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.57
Rot. Bonds6

About 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one

3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one (PubChem CID 68606756) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one.

Molecular Properties

Compound Name3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one
PubChem CID68606756
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one
SMILESCc1nc(NCCCN(C)C)ccc1NC1=NC23N=CC=C(C(F)(F)F)C=C2CC(=O)CC3=CN1
InChIInChI=1S/C24H28F3N7O/c1-15-20(5-6-21(31-15)28-8-4-10-34(2)3)32-22-29-14-18-13-19(35)12-17-11-16(24(25,26)27)7-9-30-23(17,18)33-22/h5-7,9,11,14H,4,8,10,12-13H2,1-3H3,(H,28,31)(H2,29,32,33)
InChIKeyKXAXQBDEHGLPBG-UHFFFAOYSA-N
XLogP3.57
TPSA94.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
The IUPAC name of 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one (CID 68606756) is 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one.
What is the SMILES notation for 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
The canonical SMILES for 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one is Cc1nc(NCCCN(C)C)ccc1NC1=NC23N=CC=C(C(F)(F)F)C=C2CC(=O)CC3=CN1.
What is the InChIKey of 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
The InChIKey is KXAXQBDEHGLPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-15-20(5-6-21(31-15)28-8-4-10-34(2)3)32-22-29-14-18-13-19(35)12-17-11-16(24(25,26)27)7-9-30-23(17,18)33-22/h5-7,9,11,14H,4,8,10,12-13H2,1-3H3,(H,28,31)(H2,29,32,33).
What are the key properties of 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one has a molecular weight of 487.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one is sourced from PubChem (CID 68606756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).