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

C25H30N8O — CID 58425575

IUPAC2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C25H30N8O/c1-2-3-7-19-11-22(31-25(26)30-19)21-14-28-24-20(21)10-17(12-27-24)18-13-29-33(15-18)16-23(34)32-8-5-4-6-9-32/h10-15H,2-9,16H2,1H3,(H,27,28)(H2,26,30,31)
InChIKeyKDEYOGZFVJVLFL-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.82
Rot. Bonds7

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

2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 58425575) has the molecular formula C25H30N8O and a molecular weight of 458.57 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-piperidin-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-piperidin-1-ylethanone
PubChem CID58425575
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESCCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1
InChIInChI=1S/C25H30N8O/c1-2-3-7-19-11-22(31-25(26)30-19)21-14-28-24-20(21)10-17(12-27-24)18-13-29-33(15-18)16-23(34)32-8-5-4-6-9-32/h10-15H,2-9,16H2,1H3,(H,27,28)(H2,26,30,31)
InChIKeyKDEYOGZFVJVLFL-UHFFFAOYSA-N
XLogP3.82
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-piperidin-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-piperidin-1-ylethanone (CID 58425575) is 2-[4-[3-(2-amino-6-butylpyrimidin-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-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-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-piperidin-1-ylethanone is CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)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-piperidin-1-ylethanone?
The InChIKey is KDEYOGZFVJVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-2-3-7-19-11-22(31-25(26)30-19)21-14-28-24-20(21)10-17(12-27-24)18-13-29-33(15-18)16-23(34)32-8-5-4-6-9-32/h10-15H,2-9,16H2,1H3,(H,27,28)(H2,26,30,31).
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-piperidin-1-ylethanone?
2-[4-[3-(2-amino-6-butylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 458.57 g/mol, XLogP of 3.82, 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-piperidin-1-ylethanone is sourced from PubChem (CID 58425575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).