(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C24H32N6O — CID 129277269

IUPAC(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN1CCN(C(C)(C)c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)CC1
InChIInChI=1S/C24H32N6O/c1-24(2,29-14-12-28(3)13-15-29)23-27-26-22-11-8-17(16-30(22)23)31-21-10-9-20(25)18-6-4-5-7-19(18)21/h4-8,11,16,20-21H,9-10,12-15,25H2,1-3H3/t20-,21+/m0/s1
InChIKeyRJWFRPWLNLZGBT-LEWJYISDSA-N
MW420.56 g/mol
LogP3.13
Rot. Bonds4

About (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 129277269) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID129277269
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN1CCN(C(C)(C)c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)CC1
InChIInChI=1S/C24H32N6O/c1-24(2,29-14-12-28(3)13-15-29)23-27-26-22-11-8-17(16-30(22)23)31-21-10-9-20(25)18-6-4-5-7-19(18)21/h4-8,11,16,20-21H,9-10,12-15,25H2,1-3H3/t20-,21+/m0/s1
InChIKeyRJWFRPWLNLZGBT-LEWJYISDSA-N
XLogP3.13
TPSA71.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 129277269) is (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is CN1CCN(C(C)(C)c2nnc3ccc(O[C@@H]4CC[C@H](N)c5ccccc54)cn23)CC1.
What is the InChIKey of (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is RJWFRPWLNLZGBT-LEWJYISDSA-N. The full InChI is InChI=1S/C24H32N6O/c1-24(2,29-14-12-28(3)13-15-29)23-27-26-22-11-8-17(16-30(22)23)31-21-10-9-20(25)18-6-4-5-7-19(18)21/h4-8,11,16,20-21H,9-10,12-15,25H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 420.56 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 129277269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).