N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C32H22F2N10 — CID 123755022

IUPACN-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccnc(Cn3c4ccncc4c4ccc(Nc5cccc(F)n5)nc43)c2c2ccc(Nc3cc(F)ccn3)nc21
InChIInChI=1S/C32H22F2N10/c1-43-24-11-14-36-22(30(24)20-6-8-28(41-31(20)43)40-29-15-18(33)9-13-37-29)17-44-23-10-12-35-16-21(23)19-5-7-27(42-32(19)44)39-26-4-2-3-25(34)38-26/h2-16H,17H2,1H3,(H,37,40,41)(H,38,39,42)
InChIKeyCMDDJDKORIJCGL-UHFFFAOYSA-N
MW584.59 g/mol
LogP6.62
Rot. Bonds6

About N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 123755022) has the molecular formula C32H22F2N10 and a molecular weight of 584.59 g/mol. Its IUPAC name is N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID123755022
Molecular FormulaC32H22F2N10
Molecular Weight584.59 g/mol
Exact Mass584.20
IUPAC NameN-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccnc(Cn3c4ccncc4c4ccc(Nc5cccc(F)n5)nc43)c2c2ccc(Nc3cc(F)ccn3)nc21
InChIInChI=1S/C32H22F2N10/c1-43-24-11-14-36-22(30(24)20-6-8-28(41-31(20)43)40-29-15-18(33)9-13-37-29)17-44-23-10-12-35-16-21(23)19-5-7-27(42-32(19)44)39-26-4-2-3-25(34)38-26/h2-16H,17H2,1H3,(H,37,40,41)(H,38,39,42)
InChIKeyCMDDJDKORIJCGL-UHFFFAOYSA-N
XLogP6.62
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 123755022) is N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cn1c2ccnc(Cn3c4ccncc4c4ccc(Nc5cccc(F)n5)nc43)c2c2ccc(Nc3cc(F)ccn3)nc21.
What is the InChIKey of N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is CMDDJDKORIJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N10/c1-43-24-11-14-36-22(30(24)20-6-8-28(41-31(20)43)40-29-15-18(33)9-13-37-29)17-44-23-10-12-35-16-21(23)19-5-7-27(42-32(19)44)39-26-4-2-3-25(34)38-26/h2-16H,17H2,1H3,(H,37,40,41)(H,38,39,42).
What are the key properties of N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 584.59 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-pyridinyl)-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 123755022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).