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

C33H40F2N8O4 — CID 118638457

IUPACN-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide
SMILESCCCCOc1c2n(c(CNC(=O)CCCCCNc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C33H40F2N8O4/c1-4-5-15-47-30-26(44)17-22(43-14-13-42(20(2)3)33(46)29(30)43)18-37-27(45)9-7-6-8-12-36-31-24(35)19-38-32(39-31)28-23-16-21(34)10-11-25(23)40-41-28/h10-11,16-17,19-20H,4-9,12-15,18H2,1-3H3,(H,37,45)(H,40,41)(H,36,38,39)
InChIKeyHPZOUBQWABGLFX-UHFFFAOYSA-N
MW650.73 g/mol
LogP4.79
Rot. Bonds15

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

N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide (PubChem CID 118638457) has the molecular formula C33H40F2N8O4 and a molecular weight of 650.73 g/mol. Its IUPAC name is N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide
PubChem CID118638457
Molecular FormulaC33H40F2N8O4
Molecular Weight650.73 g/mol
Exact Mass650.31
IUPAC NameN-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide
SMILESCCCCOc1c2n(c(CNC(=O)CCCCCNc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C33H40F2N8O4/c1-4-5-15-47-30-26(44)17-22(43-14-13-42(20(2)3)33(46)29(30)43)18-37-27(45)9-7-6-8-12-36-31-24(35)19-38-32(39-31)28-23-16-21(34)10-11-25(23)40-41-28/h10-11,16-17,19-20H,4-9,12-15,18H2,1-3H3,(H,37,45)(H,40,41)(H,36,38,39)
InChIKeyHPZOUBQWABGLFX-UHFFFAOYSA-N
XLogP4.79
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide?
The IUPAC name of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide (CID 118638457) is N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide.
What is the SMILES notation for N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide?
The canonical SMILES for N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide is CCCCOc1c2n(c(CNC(=O)CCCCCNc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide?
The InChIKey is HPZOUBQWABGLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N8O4/c1-4-5-15-47-30-26(44)17-22(43-14-13-42(20(2)3)33(46)29(30)43)18-37-27(45)9-7-6-8-12-36-31-24(35)19-38-32(39-31)28-23-16-21(34)10-11-25(23)40-41-28/h10-11,16-17,19-20H,4-9,12-15,18H2,1-3H3,(H,37,45)(H,40,41)(H,36,38,39).
What are the key properties of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide?
N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide has a molecular weight of 650.73 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]hexanamide is sourced from PubChem (CID 118638457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).