9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C26H28F2N8O3 — CID 118637858

IUPAC9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C26H28F2N8O3/c1-4-5-8-39-22-19(37)10-16(36-7-6-35(14(2)3)26(38)21(22)36)12-30-24-18(28)13-31-25(32-24)20-17-9-15(27)11-29-23(17)34-33-20/h9-11,13-14H,4-8,12H2,1-3H3,(H,29,33,34)(H,30,31,32)
InChIKeyCEEFQJYEPYBIQT-UHFFFAOYSA-N
MW538.56 g/mol
LogP3.51
Rot. Bonds9

About 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 118637858) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID118637858
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC Name9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C26H28F2N8O3/c1-4-5-8-39-22-19(37)10-16(36-7-6-35(14(2)3)26(38)21(22)36)12-30-24-18(28)13-31-25(32-24)20-17-9-15(27)11-29-23(17)34-33-20/h9-11,13-14H,4-8,12H2,1-3H3,(H,29,33,34)(H,30,31,32)
InChIKeyCEEFQJYEPYBIQT-UHFFFAOYSA-N
XLogP3.51
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 118637858) is 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCCCOc1c2n(c(CNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is CEEFQJYEPYBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-4-5-8-39-22-19(37)10-16(36-7-6-35(14(2)3)26(38)21(22)36)12-30-24-18(28)13-31-25(32-24)20-17-9-15(27)11-29-23(17)34-33-20/h9-11,13-14H,4-8,12H2,1-3H3,(H,29,33,34)(H,30,31,32).
What are the key properties of 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 538.56 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 118637858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).