5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C21H24ClFN6O — CID 165174810

IUPAC5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)CCCO3
InChIInChI=1S/C21H24ClFN6O/c1-13-17(14-4-7-25-16(22)11-14)29-20(27-13)18-15(3-2-10-30-18)19(28-29)26-12-21(23)5-8-24-9-6-21/h4,7,11,24H,2-3,5-6,8-10,12H2,1H3,(H,26,28)
InChIKeyOEBASNRLKVSPNA-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.58
Rot. Bonds4

About 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 165174810) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID165174810
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)CCCO3
InChIInChI=1S/C21H24ClFN6O/c1-13-17(14-4-7-25-16(22)11-14)29-20(27-13)18-15(3-2-10-30-18)19(28-29)26-12-21(23)5-8-24-9-6-21/h4,7,11,24H,2-3,5-6,8-10,12H2,1H3,(H,26,28)
InChIKeyOEBASNRLKVSPNA-UHFFFAOYSA-N
XLogP3.58
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Related Compounds

N-((6-(3-Chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 57691070
2-(2-chlorophenyl)-N-[4-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007332
2-(2-chlorophenyl)-N-[4-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007350
4-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-piperidin-4-ylpyridin-2-amine
CID 155535746
5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,11-dimethyl-12-oxa-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-amine
CID 165174784
N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-5-pyridin-4-yl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
CID 165174790
(11S)-5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,11-dimethyl-12-oxa-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-amine
CID 165174798
4-[[5-(2-Fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
CID 165174807
4-[[4,13-Dimethyl-5-[2-(trifluoromethyl)-4-pyridinyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
CID 165174811
5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
CID 165174816
4,10-dimethyl-N-(piperidin-4-ylmethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
CID 165174826
(11R)-5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,11-dimethyl-12-oxa-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-amine
CID 165174836

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 165174810) is 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is Cc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)CCCO3.
What is the InChIKey of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is OEBASNRLKVSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c1-13-17(14-4-7-25-16(22)11-14)29-20(27-13)18-15(3-2-10-30-18)19(28-29)26-12-21(23)5-8-24-9-6-21/h4,7,11,24H,2-3,5-6,8-10,12H2,1H3,(H,26,28).
What are the key properties of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 430.92 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4-methyl-13-oxa-3,6,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 165174810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).