6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide

C29H32F2N8O4 — CID 118638458

IUPAC6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc(=O)c(O)c2C1=O
InChIInChI=1S/C29H32F2N8O4/c1-16(2)38-10-11-39-18(13-22(40)26(42)25(39)29(38)43)14-33-23(41)6-4-3-5-9-32-27-20(31)15-34-28(35-27)24-19-12-17(30)7-8-21(19)36-37-24/h7-8,12-13,15-16,42H,3-6,9-11,14H2,1-2H3,(H,33,41)(H,36,37)(H,32,34,35)
InChIKeyJDPLUHFBGSXUHK-UHFFFAOYSA-N
MW594.62 g/mol
LogP3.32
Rot. Bonds11

About 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide

6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide (PubChem CID 118638458) has the molecular formula C29H32F2N8O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide.

Molecular Properties

Compound Name6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide
PubChem CID118638458
Molecular FormulaC29H32F2N8O4
Molecular Weight594.62 g/mol
Exact Mass594.25
IUPAC Name6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc(=O)c(O)c2C1=O
InChIInChI=1S/C29H32F2N8O4/c1-16(2)38-10-11-39-18(13-22(40)26(42)25(39)29(38)43)14-33-23(41)6-4-3-5-9-32-27-20(31)15-34-28(35-27)24-19-12-17(30)7-8-21(19)36-37-24/h7-8,12-13,15-16,42H,3-6,9-11,14H2,1-2H3,(H,33,41)(H,36,37)(H,32,34,35)
InChIKeyJDPLUHFBGSXUHK-UHFFFAOYSA-N
XLogP3.32
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide?
The IUPAC name of 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide (CID 118638458) is 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide.
What is the SMILES notation for 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide?
The canonical SMILES for 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide is CC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc(=O)c(O)c2C1=O.
What is the InChIKey of 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide?
The InChIKey is JDPLUHFBGSXUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O4/c1-16(2)38-10-11-39-18(13-22(40)26(42)25(39)29(38)43)14-33-23(41)6-4-3-5-9-32-27-20(31)15-34-28(35-27)24-19-12-17(30)7-8-21(19)36-37-24/h7-8,12-13,15-16,42H,3-6,9-11,14H2,1-2H3,(H,33,41)(H,36,37)(H,32,34,35).
What are the key properties of 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide?
6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide has a molecular weight of 594.62 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]hexanamide is sourced from PubChem (CID 118638458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).