2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

C24H28N8O — CID 58425584

IUPAC2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(NC)n1
InChIInChI=1S/C24H28N8O/c1-3-18-10-21(30-24(25-2)29-18)20-13-27-23-19(20)9-16(11-26-23)17-12-28-32(14-17)15-22(33)31-7-5-4-6-8-31/h9-14H,3-8,15H2,1-2H3,(H,26,27)(H,25,29,30)
InChIKeyMQSZEWFMQDCSHD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.50
Rot. Bonds6

About 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 58425584) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID58425584
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(NC)n1
InChIInChI=1S/C24H28N8O/c1-3-18-10-21(30-24(25-2)29-18)20-13-27-23-19(20)9-16(11-26-23)17-12-28-32(14-17)15-22(33)31-7-5-4-6-8-31/h9-14H,3-8,15H2,1-2H3,(H,26,27)(H,25,29,30)
InChIKeyMQSZEWFMQDCSHD-UHFFFAOYSA-N
XLogP3.50
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 58425584) is 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is CCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(NC)n1.
What is the InChIKey of 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is MQSZEWFMQDCSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-3-18-10-21(30-24(25-2)29-18)20-13-27-23-19(20)9-16(11-26-23)17-12-28-32(14-17)15-22(33)31-7-5-4-6-8-31/h9-14H,3-8,15H2,1-2H3,(H,26,27)(H,25,29,30).
What are the key properties of 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 444.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 58425584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).