N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide

C24H31ClN6O2 — CID 163259880

IUPACN-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc(C(C)N(C)C(=O)C3CCCCC3)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C24H31ClN6O2/c1-15(30(3)22(32)18-8-6-5-7-9-18)17-10-12-19(13-11-17)27-20-14-26-24-28-23(25)29-31(24)21(20)16(2)33-4/h10-16,18,27H,5-9H2,1-4H3/t15?,16-/m0/s1
InChIKeyUWDVAPGOTZOQNX-LYKKTTPLSA-N
MW471.01 g/mol
LogP5.33
Rot. Bonds7

About N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide

N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide (PubChem CID 163259880) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide
PubChem CID163259880
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC NameN-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc(C(C)N(C)C(=O)C3CCCCC3)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C24H31ClN6O2/c1-15(30(3)22(32)18-8-6-5-7-9-18)17-10-12-19(13-11-17)27-20-14-26-24-28-23(25)29-31(24)21(20)16(2)33-4/h10-16,18,27H,5-9H2,1-4H3/t15?,16-/m0/s1
InChIKeyUWDVAPGOTZOQNX-LYKKTTPLSA-N
XLogP5.33
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.01
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide (CID 163259880) is N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide is CO[C@@H](C)c1c(Nc2ccc(C(C)N(C)C(=O)C3CCCCC3)cc2)cnc2nc(Cl)nn12.
What is the InChIKey of N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide?
The InChIKey is UWDVAPGOTZOQNX-LYKKTTPLSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-15(30(3)22(32)18-8-6-5-7-9-18)17-10-12-19(13-11-17)27-20-14-26-24-28-23(25)29-31(24)21(20)16(2)33-4/h10-16,18,27H,5-9H2,1-4H3/t15?,16-/m0/s1.
What are the key properties of N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide?
N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide has a molecular weight of 471.01 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]ethyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 163259880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).