N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine

C28H36N6O — CID 138686505

IUPACN-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine
SMILESCc1cc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2nc1C1CCC(NC2COC2)CC1
InChIInChI=1S/C28H36N6O/c1-15(2)24-26(22-11-34-28(29-14-30-34)18(5)17(22)4)32-23-10-16(3)25(33-27(23)24)19-6-8-20(9-7-19)31-21-12-35-13-21/h10-11,14-15,19-21,31-32H,6-9,12-13H2,1-5H3
InChIKeyNLCUMHDVEZADPL-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine

N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine (PubChem CID 138686505) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine
PubChem CID138686505
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC NameN-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine
SMILESCc1cc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2nc1C1CCC(NC2COC2)CC1
InChIInChI=1S/C28H36N6O/c1-15(2)24-26(22-11-34-28(29-14-30-34)18(5)17(22)4)32-23-10-16(3)25(33-27(23)24)19-6-8-20(9-7-19)31-21-12-35-13-21/h10-11,14-15,19-21,31-32H,6-9,12-13H2,1-5H3
InChIKeyNLCUMHDVEZADPL-UHFFFAOYSA-N
XLogP5.34
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine?
The IUPAC name of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine (CID 138686505) is N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine.
What is the SMILES notation for N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine?
The canonical SMILES for N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine is Cc1cc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2nc1C1CCC(NC2COC2)CC1.
What is the InChIKey of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine?
The InChIKey is NLCUMHDVEZADPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-15(2)24-26(22-11-34-28(29-14-30-34)18(5)17(22)4)32-23-10-16(3)25(33-27(23)24)19-6-8-20(9-7-19)31-21-12-35-13-21/h10-11,14-15,19-21,31-32H,6-9,12-13H2,1-5H3.
What are the key properties of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine?
N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine has a molecular weight of 472.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxetan-3-amine is sourced from PubChem (CID 138686505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).