(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

C21H24ClFN6O — CID 165174836

IUPAC(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
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)C[C@@H](C)O3
InChIInChI=1S/C21H24ClFN6O/c1-12-9-15-18(30-12)20-27-13(2)17(14-3-6-25-16(22)10-14)29(20)28-19(15)26-11-21(23)4-7-24-8-5-21/h3,6,10,12,24H,4-5,7-9,11H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyXQGRZBCBXMHIGQ-GFCCVEGCSA-N
MW430.92 g/mol
LogP3.58
Rot. Bonds4

About (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

(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 (PubChem CID 165174836) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165174836
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name(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
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)C[C@@H](C)O3
InChIInChI=1S/C21H24ClFN6O/c1-12-9-15-18(30-12)20-27-13(2)17(14-3-6-25-16(22)10-14)29(20)28-19(15)26-11-21(23)4-7-24-8-5-21/h3,6,10,12,24H,4-5,7-9,11H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyXQGRZBCBXMHIGQ-GFCCVEGCSA-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 (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 with MolForge

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Related Compounds

N-[(3-chlorophenyl) methyl]-3-(6-methoxy-3-pyridyl)imidazo [1,2-b]pyridazin-6-amine
CID 45489227
6-(4-fluorophenyl)-N-(5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-3-amine
CID 134807294
3-[1-(2-Chloro-5-fluorophenyl)ethoxy]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyridin-2-amine
CID 156012133
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-(9-((5-chloropyridin-3-yl)oxy)-8,9-dihydro-7H-6-oxa-1,2,2a1-triazabenzo[cd]azulen-4-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146147
4-[(12R)-12-[(5-chloro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713271
4-[(12S)-12-[(5-chloro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995669
2,5-Dimethyl-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 127043639
6-N-[(4-fluorophenyl)methyl]-3-N-(5-methoxy-3-pyridinyl)-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
CID 134808754
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(7-oxa-2,3,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)urea
CID 178309188
N-(5-methoxy-3-pyridinyl)-6-phenylimidazo[1,2-b]pyridazin-3-amine
CID 134811008

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)C[C@@H](C)O3.
What is the InChIKey of (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?
The InChIKey is XQGRZBCBXMHIGQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c1-12-9-15-18(30-12)20-27-13(2)17(14-3-6-25-16(22)10-14)29(20)28-19(15)26-11-21(23)4-7-24-8-5-21/h3,6,10,12,24H,4-5,7-9,11H2,1-2H3,(H,26,28)/t12-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 165174836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).