1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone

C30H42N8O — CID 138686251

IUPAC1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone
SMILESCCCN(C)CC(=O)N1C[C@H](C)N(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3n2)C[C@H]1C
InChIInChI=1S/C30H42N8O/c1-9-12-35(8)16-26(39)37-14-19(4)36(13-20(37)5)25-11-10-24-29(34-25)27(18(2)3)28(33-24)23-15-38-30(31-17-32-38)22(7)21(23)6/h10-11,15,17-20,33H,9,12-14,16H2,1-8H3/t19-,20+/m0/s1
InChIKeyVBXDEEKTQKRGSH-VQTJNVASSA-N
MW530.72 g/mol
LogP4.78
Rot. Bonds7

About 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone

1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone (PubChem CID 138686251) has the molecular formula C30H42N8O and a molecular weight of 530.72 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone
PubChem CID138686251
Molecular FormulaC30H42N8O
Molecular Weight530.72 g/mol
Exact Mass530.35
IUPAC Name1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone
SMILESCCCN(C)CC(=O)N1C[C@H](C)N(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3n2)C[C@H]1C
InChIInChI=1S/C30H42N8O/c1-9-12-35(8)16-26(39)37-14-19(4)36(13-20(37)5)25-11-10-24-29(34-25)27(18(2)3)28(33-24)23-15-38-30(31-17-32-38)22(7)21(23)6/h10-11,15,17-20,33H,9,12-14,16H2,1-8H3/t19-,20+/m0/s1
InChIKeyVBXDEEKTQKRGSH-VQTJNVASSA-N
XLogP4.78
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone?
The IUPAC name of 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone (CID 138686251) is 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone.
What is the SMILES notation for 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone?
The canonical SMILES for 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone is CCCN(C)CC(=O)N1C[C@H](C)N(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3n2)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone?
The InChIKey is VBXDEEKTQKRGSH-VQTJNVASSA-N. The full InChI is InChI=1S/C30H42N8O/c1-9-12-35(8)16-26(39)37-14-19(4)36(13-20(37)5)25-11-10-24-29(34-25)27(18(2)3)28(33-24)23-15-38-30(31-17-32-38)22(7)21(23)6/h10-11,15,17-20,33H,9,12-14,16H2,1-8H3/t19-,20+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone?
1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone has a molecular weight of 530.72 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]-2-[methyl(propyl)amino]ethanone is sourced from PubChem (CID 138686251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).