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

C29H26F2N8O3 — CID 118632760

IUPAC6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1CCn2c(CNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C29H26F2N8O3/c1-16(2)38-8-9-39-19(11-22(40)25(24(39)29(38)41)42-15-17-6-4-3-5-7-17)13-33-27-21(31)14-34-28(35-27)23-20-10-18(30)12-32-26(20)37-36-23/h3-7,10-12,14,16H,8-9,13,15H2,1-2H3,(H,32,36,37)(H,33,34,35)
InChIKeyYBFOSYTUPLMZSD-UHFFFAOYSA-N
MW572.58 g/mol
LogP3.91
Rot. Bonds8

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

6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 118632760) has the molecular formula C29H26F2N8O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID118632760
Molecular FormulaC29H26F2N8O3
Molecular Weight572.58 g/mol
Exact Mass572.21
IUPAC Name6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1CCn2c(CNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C29H26F2N8O3/c1-16(2)38-8-9-39-19(11-22(40)25(24(39)29(38)41)42-15-17-6-4-3-5-7-17)13-33-27-21(31)14-34-28(35-27)23-20-10-18(30)12-32-26(20)37-36-23/h3-7,10-12,14,16H,8-9,13,15H2,1-2H3,(H,32,36,37)(H,33,34,35)
InChIKeyYBFOSYTUPLMZSD-UHFFFAOYSA-N
XLogP3.91
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-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 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 118632760) is 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC(C)N1CCn2c(CNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is YBFOSYTUPLMZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O3/c1-16(2)38-8-9-39-19(11-22(40)25(24(39)29(38)41)42-15-17-6-4-3-5-7-17)13-33-27-21(31)14-34-28(35-27)23-20-10-18(30)12-32-26(20)37-36-23/h3-7,10-12,14,16H,8-9,13,15H2,1-2H3,(H,32,36,37)(H,33,34,35).
What are the key properties of 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 572.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 118632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).