5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide

C35H40FN9O5 — CID 144993799

IUPAC5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide
SMILES[H]/N=c1\ccc(-c2ncc(F)c(NCCCCCC(=O)NCc3cc(=O)c(OCc4ccccc4)c4n3CCN(C(C)C)C4=O)n2)cn1C(N)=O
InChIInChI=1S/C35H40FN9O5/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)18-40-29(47)11-7-4-8-14-39-33-26(36)19-41-32(42-33)24-12-13-28(37)45(20-24)35(38)49/h3,5-6,9-10,12-13,17,19-20,22,37H,4,7-8,11,14-16,18,21H2,1-2H3,(H2,38,49)(H,40,47)(H,39,41,42)/b37-28+
InChIKeyYUEBDEJYVUZABE-PNFNHJRFSA-N
MW685.76 g/mol
LogP3.38
Rot. Bonds14

About 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide

5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide (PubChem CID 144993799) has the molecular formula C35H40FN9O5 and a molecular weight of 685.76 g/mol. Its IUPAC name is 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide.

Molecular Properties

Compound Name5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide
PubChem CID144993799
Molecular FormulaC35H40FN9O5
Molecular Weight685.76 g/mol
Exact Mass685.31
IUPAC Name5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide
SMILES[H]/N=c1\ccc(-c2ncc(F)c(NCCCCCC(=O)NCc3cc(=O)c(OCc4ccccc4)c4n3CCN(C(C)C)C4=O)n2)cn1C(N)=O
InChIInChI=1S/C35H40FN9O5/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)18-40-29(47)11-7-4-8-14-39-33-26(36)19-41-32(42-33)24-12-13-28(37)45(20-24)35(38)49/h3,5-6,9-10,12-13,17,19-20,22,37H,4,7-8,11,14-16,18,21H2,1-2H3,(H2,38,49)(H,40,47)(H,39,41,42)/b37-28+
InChIKeyYUEBDEJYVUZABE-PNFNHJRFSA-N
XLogP3.38
TPSA190.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide with MolForge

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Related Compounds

6-[[[2-(2-amino-5-fluoropyridine-3-carboximidoyl)-5-fluoropyrimidin-4-yl]amino]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 144993865
3-(3-chlorophenyl)-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]propanamide
CID 144993810
2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
CID 118632777
(2R)-2-amino-N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-phenylacetamide
CID 118632778
6-(aminomethyl)-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;3-(4-chloro-5-fluoropyrimidin-2-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine;6-[[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-9-hydroxy-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
CID 157136868
N-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfonamide
CID 118624559
N-[6-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 118621093
6-(aminomethyl)-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2-cyclopropyl-N-[(1S)-3-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-3-oxo-1-phenylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-N-[(1S)-3-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-3-oxo-1-phenylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;(3S)-3-[(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 160554567
N-[(1-methyl-4-oxo-5-phenylmethoxy-2-pyridinyl)methyl]hexanamide
CID 167438212
N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3,3-dimethylbutanamide
CID 118631870
N-[(9-methoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide
CID 144993912
8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxy-3-propan-2-yl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369375

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide?
The IUPAC name of 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide (CID 144993799) is 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide.
What is the SMILES notation for 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide?
The canonical SMILES for 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide is [H]/N=c1\ccc(-c2ncc(F)c(NCCCCCC(=O)NCc3cc(=O)c(OCc4ccccc4)c4n3CCN(C(C)C)C4=O)n2)cn1C(N)=O.
What is the InChIKey of 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide?
The InChIKey is YUEBDEJYVUZABE-PNFNHJRFSA-N. The full InChI is InChI=1S/C35H40FN9O5/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)18-40-29(47)11-7-4-8-14-39-33-26(36)19-41-32(42-33)24-12-13-28(37)45(20-24)35(38)49/h3,5-6,9-10,12-13,17,19-20,22,37H,4,7-8,11,14-16,18,21H2,1-2H3,(H2,38,49)(H,40,47)(H,39,41,42)/b37-28+.
What are the key properties of 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide?
5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide has a molecular weight of 685.76 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylamino]-6-oxohexyl]amino]-5-fluoropyrimidin-2-yl]-2-iminopyridine-1-carboxamide is sourced from PubChem (CID 144993799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).