14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene

C24H28ClN5O — CID 91017221

IUPAC14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene
SMILESCC1CCc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccncn3)CC2)CC1
InChIInChI=1S/C24H28ClN5O/c1-16-2-4-18-14-19(25)7-10-21(18)30-22(11-3-16)28-29-24(30)17-5-8-20(9-6-17)31-23-12-13-26-15-27-23/h7,10,12-17,20H,2-6,8-9,11H2,1H3
InChIKeyJGYAYYPBSWVZNA-UHFFFAOYSA-N
MW437.98 g/mol
LogP5.33
Rot. Bonds3

About 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene

14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene (PubChem CID 91017221) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene.

Molecular Properties

Compound Name14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene
PubChem CID91017221
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene
SMILESCC1CCc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccncn3)CC2)CC1
InChIInChI=1S/C24H28ClN5O/c1-16-2-4-18-14-19(25)7-10-21(18)30-22(11-3-16)28-29-24(30)17-5-8-20(9-6-17)31-23-12-13-26-15-27-23/h7,10,12-17,20H,2-6,8-9,11H2,1H3
InChIKeyJGYAYYPBSWVZNA-UHFFFAOYSA-N
XLogP5.33
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.98
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene?
The IUPAC name of 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene (CID 91017221) is 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene.
What is the SMILES notation for 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene?
The canonical SMILES for 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene is CC1CCc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccncn3)CC2)CC1.
What is the InChIKey of 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene?
The InChIKey is JGYAYYPBSWVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-16-2-4-18-14-19(25)7-10-21(18)30-22(11-3-16)28-29-24(30)17-5-8-20(9-6-17)31-23-12-13-26-15-27-23/h7,10,12-17,20H,2-6,8-9,11H2,1H3.
What are the key properties of 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene?
14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene has a molecular weight of 437.98 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-9-methyl-3-(4-pyrimidin-4-yloxycyclohexyl)-2,4,5-triazatricyclo[10.4.0.02,6]hexadeca-1(12),3,5,13,15-pentaene is sourced from PubChem (CID 91017221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).