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

C35H38FN9O5 — CID 118632784

IUPACN-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4ccc5n[nH]c(=O)n5c4)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C35H38FN9O5/c1-22(2)43-15-16-44-25(17-27(46)31(30(44)34(43)48)50-21-23-9-5-3-6-10-23)18-38-29(47)11-7-4-8-14-37-33-26(36)19-39-32(40-33)24-12-13-28-41-42-35(49)45(28)20-24/h3,5-6,9-10,12-13,17,19-20,22H,4,7-8,11,14-16,18,21H2,1-2H3,(H,38,47)(H,42,49)(H,37,39,40)
InChIKeyIEQIXBNBGVSXGL-UHFFFAOYSA-N
MW683.75 g/mol
LogP3.51
Rot. Bonds14

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

N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide (PubChem CID 118632784) has the molecular formula C35H38FN9O5 and a molecular weight of 683.75 g/mol. Its IUPAC name is N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide
PubChem CID118632784
Molecular FormulaC35H38FN9O5
Molecular Weight683.75 g/mol
Exact Mass683.30
IUPAC NameN-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4ccc5n[nH]c(=O)n5c4)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C35H38FN9O5/c1-22(2)43-15-16-44-25(17-27(46)31(30(44)34(43)48)50-21-23-9-5-3-6-10-23)18-38-29(47)11-7-4-8-14-37-33-26(36)19-39-32(40-33)24-12-13-28-41-42-35(49)45(28)20-24/h3,5-6,9-10,12-13,17,19-20,22H,4,7-8,11,14-16,18,21H2,1-2H3,(H,38,47)(H,42,49)(H,37,39,40)
InChIKeyIEQIXBNBGVSXGL-UHFFFAOYSA-N
XLogP3.51
TPSA168.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide?
The IUPAC name of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide (CID 118632784) is N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide.
What is the SMILES notation for N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide?
The canonical SMILES for N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide is CC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4ccc5n[nH]c(=O)n5c4)ncc3F)cc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide?
The InChIKey is IEQIXBNBGVSXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9O5/c1-22(2)43-15-16-44-25(17-27(46)31(30(44)34(43)48)50-21-23-9-5-3-6-10-23)18-38-29(47)11-7-4-8-14-37-33-26(36)19-39-32(40-33)24-12-13-28-41-42-35(49)45(28)20-24/h3,5-6,9-10,12-13,17,19-20,22H,4,7-8,11,14-16,18,21H2,1-2H3,(H,38,47)(H,42,49)(H,37,39,40).
What are the key properties of N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide?
N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide has a molecular weight of 683.75 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-6-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]hexanamide is sourced from PubChem (CID 118632784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).