2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone

C32H46N8O2 — CID 138686508

IUPAC2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H](C)N(C(=O)CN(CCO)C(C)(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C32H46N8O2/c1-19(2)28-29(24-16-40-31(33-18-34-40)23(6)22(24)5)35-25-10-11-26(36-30(25)28)38-14-21(4)39(15-20(38)3)27(42)17-37(12-13-41)32(7,8)9/h10-11,16,18-21,35,41H,12-15,17H2,1-9H3/t20-,21+/m1/s1
InChIKeyPXPABSNQXXDTGP-RTWAWAEBSA-N
MW574.77 g/mol
LogP4.53
Rot. Bonds7

About 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone

2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 138686508) has the molecular formula C32H46N8O2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID138686508
Molecular FormulaC32H46N8O2
Molecular Weight574.77 g/mol
Exact Mass574.37
IUPAC Name2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H](C)N(C(=O)CN(CCO)C(C)(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C32H46N8O2/c1-19(2)28-29(24-16-40-31(33-18-34-40)23(6)22(24)5)35-25-10-11-26(36-30(25)28)38-14-21(4)39(15-20(38)3)27(42)17-37(12-13-41)32(7,8)9/h10-11,16,18-21,35,41H,12-15,17H2,1-9H3/t20-,21+/m1/s1
InChIKeyPXPABSNQXXDTGP-RTWAWAEBSA-N
XLogP4.53
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone (CID 138686508) is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4C[C@H](C)N(C(=O)CN(CCO)C(C)(C)C)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is PXPABSNQXXDTGP-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H46N8O2/c1-19(2)28-29(24-16-40-31(33-18-34-40)23(6)22(24)5)35-25-10-11-26(36-30(25)28)38-14-21(4)39(15-20(38)3)27(42)17-37(12-13-41)32(7,8)9/h10-11,16,18-21,35,41H,12-15,17H2,1-9H3/t20-,21+/m1/s1.
What are the key properties of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 574.77 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(2S,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]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).