1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol

C21H27N7O2 — CID 56682400

IUPAC1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol
SMILESNc1nc(Nc2ccc(C(O)CCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C21H27N7O2/c22-20-25-21(26-28(20)19-5-1-2-10-23-19)24-17-8-6-16(7-9-17)18(29)4-3-11-27-12-14-30-15-13-27/h1-2,5-10,18,29H,3-4,11-15H2,(H3,22,24,25,26)
InChIKeyJNROOHWIIJBSJF-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.13
Rot. Bonds8

About 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol

1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol (PubChem CID 56682400) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol.

Molecular Properties

Compound Name1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol
PubChem CID56682400
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol
SMILESNc1nc(Nc2ccc(C(O)CCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C21H27N7O2/c22-20-25-21(26-28(20)19-5-1-2-10-23-19)24-17-8-6-16(7-9-17)18(29)4-3-11-27-12-14-30-15-13-27/h1-2,5-10,18,29H,3-4,11-15H2,(H3,22,24,25,26)
InChIKeyJNROOHWIIJBSJF-UHFFFAOYSA-N
XLogP2.13
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol?
The IUPAC name of 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol (CID 56682400) is 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol.
What is the SMILES notation for 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol?
The canonical SMILES for 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol is Nc1nc(Nc2ccc(C(O)CCCN3CCOCC3)cc2)nn1-c1ccccn1.
What is the InChIKey of 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol?
The InChIKey is JNROOHWIIJBSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c22-20-25-21(26-28(20)19-5-1-2-10-23-19)24-17-8-6-16(7-9-17)18(29)4-3-11-27-12-14-30-15-13-27/h1-2,5-10,18,29H,3-4,11-15H2,(H3,22,24,25,26).
What are the key properties of 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol?
1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol has a molecular weight of 409.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-morpholin-4-ylbutan-1-ol is sourced from PubChem (CID 56682400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).