2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C24H28N8O — CID 67041099

IUPAC2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C24H28N8O/c1-2-3-6-18-10-21(30-24(25)29-18)20-13-27-23-19(20)9-16(11-26-23)17-12-28-32(14-17)15-22(33)31-7-4-5-8-31/h9-14H,2-8,15H2,1H3,(H,26,27)(H2,25,29,30)
InChIKeyHNFHCPIVECFIBD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.43
Rot. Bonds7

About 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 67041099) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID67041099
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C24H28N8O/c1-2-3-6-18-10-21(30-24(25)29-18)20-13-27-23-19(20)9-16(11-26-23)17-12-28-32(14-17)15-22(33)31-7-4-5-8-31/h9-14H,2-8,15H2,1H3,(H,26,27)(H2,25,29,30)
InChIKeyHNFHCPIVECFIBD-UHFFFAOYSA-N
XLogP3.43
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 67041099) is 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cc23)nc(N)n1.
What is the InChIKey of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HNFHCPIVECFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-2-3-6-18-10-21(30-24(25)29-18)20-13-27-23-19(20)9-16(11-26-23)17-12-28-32(14-17)15-22(33)31-7-4-5-8-31/h9-14H,2-8,15H2,1H3,(H,26,27)(H2,25,29,30).
What are the key properties of 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 444.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 67041099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).