[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C23H29N7O2 — CID 58886000

IUPAC[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCc1nc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)n(C)n1
InChIInChI=1S/C23H29N7O2/c1-14-11-30(12-15(2)26-14)23(31)18-7-5-17(6-8-18)19-9-20(22(24)25-10-19)32-13-21-27-16(3)28-29(21)4/h5-10,14-15,26H,11-13H2,1-4H3,(H2,24,25)
InChIKeyUHCFAAORIHCWJR-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.17
Rot. Bonds5

About [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58886000) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID58886000
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCc1nc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)n(C)n1
InChIInChI=1S/C23H29N7O2/c1-14-11-30(12-15(2)26-14)23(31)18-7-5-17(6-8-18)19-9-20(22(24)25-10-19)32-13-21-27-16(3)28-29(21)4/h5-10,14-15,26H,11-13H2,1-4H3,(H2,24,25)
InChIKeyUHCFAAORIHCWJR-UHFFFAOYSA-N
XLogP2.17
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58886000) is [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is Cc1nc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)n(C)n1.
What is the InChIKey of [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is UHCFAAORIHCWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-14-11-30(12-15(2)26-14)23(31)18-7-5-17(6-8-18)19-9-20(22(24)25-10-19)32-13-21-27-16(3)28-29(21)4/h5-10,14-15,26H,11-13H2,1-4H3,(H2,24,25).
What are the key properties of [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 435.53 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58886000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).