2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone

C28H36N8O — CID 138686879

IUPAC2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CNC5CC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(30-15-31-36)19(5)18(21)4)32-22-8-9-23(33-27(22)25)35-11-10-34(13-17(35)3)24(37)12-29-20-6-7-20/h8-9,14-17,20,29,32H,6-7,10-13H2,1-5H3/t17-/m0/s1
InChIKeyPFLWZILUIBRVSZ-KRWDZBQOSA-N
MW500.65 g/mol
LogP3.80
Rot. Bonds6

About 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone

2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone (PubChem CID 138686879) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone
PubChem CID138686879
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CNC5CC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(30-15-31-36)19(5)18(21)4)32-22-8-9-23(33-27(22)25)35-11-10-34(13-17(35)3)24(37)12-29-20-6-7-20/h8-9,14-17,20,29,32H,6-7,10-13H2,1-5H3/t17-/m0/s1
InChIKeyPFLWZILUIBRVSZ-KRWDZBQOSA-N
XLogP3.80
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone (CID 138686879) is 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CNC5CC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone?
The InChIKey is PFLWZILUIBRVSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(30-15-31-36)19(5)18(21)4)32-22-8-9-23(33-27(22)25)35-11-10-34(13-17(35)3)24(37)12-29-20-6-7-20/h8-9,14-17,20,29,32H,6-7,10-13H2,1-5H3/t17-/m0/s1.
What are the key properties of 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone?
2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone has a molecular weight of 500.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-1-[(3S)-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-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 138686879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).