2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone

C31H36N10O — CID 166460211

IUPAC2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(C)n1ncc2cnc(Nc3cc(N4CCCC4)nc(N4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)n3)cc21
InChIInChI=1S/C31H36N10O/c1-21(2)41-26-16-27(33-19-23(26)20-34-41)35-28-17-29(38-9-5-6-10-38)37-31(36-28)40-13-11-39(12-14-40)30(42)15-22-18-32-25-8-4-3-7-24(22)25/h3-4,7-8,16-21,32H,5-6,9-15H2,1-2H3,(H,33,35,36,37)
InChIKeyRLPDFPMHUCHOOQ-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.52
Rot. Bonds7

About 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 166460211) has the molecular formula C31H36N10O and a molecular weight of 564.70 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID166460211
Molecular FormulaC31H36N10O
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC Name2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(C)n1ncc2cnc(Nc3cc(N4CCCC4)nc(N4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)n3)cc21
InChIInChI=1S/C31H36N10O/c1-21(2)41-26-16-27(33-19-23(26)20-34-41)35-28-17-29(38-9-5-6-10-38)37-31(36-28)40-13-11-39(12-14-40)30(42)15-22-18-32-25-8-4-3-7-24(22)25/h3-4,7-8,16-21,32H,5-6,9-15H2,1-2H3,(H,33,35,36,37)
InChIKeyRLPDFPMHUCHOOQ-UHFFFAOYSA-N
XLogP4.52
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(6-piperazin-1-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
CID 166460153
2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019
2-(1H-indol-3-yl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349364
2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348592
2-(1H-indol-3-yl)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121053812
1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone
CID 67724410
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38094187
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
CID 99791369
N-(3-ethoxypropyl)-4-[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 166460178
2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 121090431
2-(1H-indol-3-yl)-1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053939

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone (CID 166460211) is 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone is CC(C)n1ncc2cnc(Nc3cc(N4CCCC4)nc(N4CCN(C(=O)Cc5c[nH]c6ccccc56)CC4)n3)cc21.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is RLPDFPMHUCHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O/c1-21(2)41-26-16-27(33-19-23(26)20-34-41)35-28-17-29(38-9-5-6-10-38)37-31(36-28)40-13-11-39(12-14-40)30(42)15-22-18-32-25-8-4-3-7-24(22)25/h3-4,7-8,16-21,32H,5-6,9-15H2,1-2H3,(H,33,35,36,37).
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 564.70 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166460211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).