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

C23H26N8O — CID 58425549

IUPAC2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cc23)nc(NC)n1
InChIInChI=1S/C23H26N8O/c1-3-17-9-20(29-23(24-2)28-17)19-12-26-22-18(19)8-15(10-25-22)16-11-27-31(13-16)14-21(32)30-6-4-5-7-30/h8-13H,3-7,14H2,1-2H3,(H,25,26)(H,24,28,29)
InChIKeyPRCZYSRSCDXINT-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.11
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-pyrrolidin-1-ylethanone

2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 58425549) has the molecular formula C23H26N8O and a molecular weight of 430.52 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-pyrrolidin-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-pyrrolidin-1-ylethanone
PubChem CID58425549
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cc23)nc(NC)n1
InChIInChI=1S/C23H26N8O/c1-3-17-9-20(29-23(24-2)28-17)19-12-26-22-18(19)8-15(10-25-22)16-11-27-31(13-16)14-21(32)30-6-4-5-7-30/h8-13H,3-7,14H2,1-2H3,(H,25,26)(H,24,28,29)
InChIKeyPRCZYSRSCDXINT-UHFFFAOYSA-N
XLogP3.11
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.11
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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethanone (CID 58425549) is 2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-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-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-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-pyrrolidin-1-ylethanone is CCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCC5)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-pyrrolidin-1-ylethanone?
The InChIKey is PRCZYSRSCDXINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-3-17-9-20(29-23(24-2)28-17)19-12-26-22-18(19)8-15(10-25-22)16-11-27-31(13-16)14-21(32)30-6-4-5-7-30/h8-13H,3-7,14H2,1-2H3,(H,25,26)(H,24,28,29).
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-pyrrolidin-1-ylethanone?
2-[4-[3-[6-ethyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 430.52 g/mol, XLogP of 3.11, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 58425549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).