2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone

C27H36N8O — CID 138686306

IUPAC2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(C)C)[C@@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H36N8O/c1-16(2)24-25(20-13-35-27(28-15-29-35)19(5)18(20)4)30-21-8-9-22(31-26(21)24)33-10-11-34(17(3)12-33)23(36)14-32(6)7/h8-9,13,15-17,30H,10-12,14H2,1-7H3/t17-/m0/s1
InChIKeyMIFMGWLDIIZDRG-KRWDZBQOSA-N
MW488.64 g/mol
LogP3.61
Rot. Bonds5

About 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone

2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone (PubChem CID 138686306) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone
PubChem CID138686306
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(C)C)[C@@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H36N8O/c1-16(2)24-25(20-13-35-27(28-15-29-35)19(5)18(20)4)30-21-8-9-22(31-26(21)24)33-10-11-34(17(3)12-33)23(36)14-32(6)7/h8-9,13,15-17,30H,10-12,14H2,1-7H3/t17-/m0/s1
InChIKeyMIFMGWLDIIZDRG-KRWDZBQOSA-N
XLogP3.61
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone (CID 138686306) is 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN(C)C)[C@@H](C)C4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone?
The InChIKey is MIFMGWLDIIZDRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36N8O/c1-16(2)24-25(20-13-35-27(28-15-29-35)19(5)18(20)4)30-21-8-9-22(31-26(21)24)33-10-11-34(17(3)12-33)23(36)14-32(6)7/h8-9,13,15-17,30H,10-12,14H2,1-7H3/t17-/m0/s1.
What are the key properties of 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone?
2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone has a molecular weight of 488.64 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(2S)-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-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138686306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).