2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone

C28H38N8O — CID 138686320

IUPAC2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4[C@H](C)CN(C(=O)CN(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H38N8O/c1-16(2)25-26(21-13-35-28(29-15-30-35)20(6)19(21)5)31-22-9-10-23(32-27(22)25)36-17(3)11-34(12-18(36)4)24(37)14-33(7)8/h9-10,13,15-18,31H,11-12,14H2,1-8H3/t17-,18-/m1/s1
InChIKeyBXMBHWHGRCZQGT-QZTJIDSGSA-N
MW502.67 g/mol
LogP4.00
Rot. Bonds5

About 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone

2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 138686320) has the molecular formula C28H38N8O and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID138686320
Molecular FormulaC28H38N8O
Molecular Weight502.67 g/mol
Exact Mass502.32
IUPAC Name2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4[C@H](C)CN(C(=O)CN(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H38N8O/c1-16(2)25-26(21-13-35-28(29-15-30-35)20(6)19(21)5)31-22-9-10-23(32-27(22)25)36-17(3)11-34(12-18(36)4)24(37)14-33(7)8/h9-10,13,15-18,31H,11-12,14H2,1-8H3/t17-,18-/m1/s1
InChIKeyBXMBHWHGRCZQGT-QZTJIDSGSA-N
XLogP4.00
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone (CID 138686320) is 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4[C@H](C)CN(C(=O)CN(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is BXMBHWHGRCZQGT-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H38N8O/c1-16(2)25-26(21-13-35-28(29-15-30-35)20(6)19(21)5)31-22-9-10-23(32-27(22)25)36-17(3)11-34(12-18(36)4)24(37)14-33(7)8/h9-10,13,15-18,31H,11-12,14H2,1-8H3/t17-,18-/m1/s1.
What are the key properties of 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone?
2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 502.67 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(3R,5R)-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]-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138686320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).