[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate

C25H28ClN9O3S — CID 145418443

IUPAC[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate
SMILES[H]/N=C(Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl)/C(N)=N\C(=N\[H])N1CCC(C)(CN)CC1
InChIInChI=1S/C25H28ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24(30)33-19(28)20(29)39-15-6-4-5-14(18(15)26)31-21(36)17-22(37)32-16-7-2-3-10-35(16)23(17)38/h2-7,10,29,37H,8-9,11-13,27H2,1H3,(H,31,36)(H3,28,30,33)/b29-20-
InChIKeyLDGWACLDOGZAOI-BRPDVVIDSA-N
MW570.08 g/mol
LogP2.73
Rot. Bonds4

About [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate

[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate (PubChem CID 145418443) has the molecular formula C25H28ClN9O3S and a molecular weight of 570.08 g/mol. Its IUPAC name is [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate.

Molecular Properties

Compound Name[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate
PubChem CID145418443
Molecular FormulaC25H28ClN9O3S
Molecular Weight570.08 g/mol
Exact Mass569.17
IUPAC Name[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate
SMILES[H]/N=C(Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl)/C(N)=N\C(=N\[H])N1CCC(C)(CN)CC1
InChIInChI=1S/C25H28ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24(30)33-19(28)20(29)39-15-6-4-5-14(18(15)26)31-21(36)17-22(37)32-16-7-2-3-10-35(16)23(17)38/h2-7,10,29,37H,8-9,11-13,27H2,1H3,(H,31,36)(H3,28,30,33)/b29-20-
InChIKeyLDGWACLDOGZAOI-BRPDVVIDSA-N
XLogP2.73
TPSA199.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.08
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-((5-(4-(aminomethyl)-4-methylpiperidin-1-yl)-6-oxo-1,6-dihydropyrazin-2-yl)thio)-2-chlorophenyl)-7-hydroxy-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 154826510
N-(3-((5-(4-(aminomethyl)-4-methylpiperidin-1-yl)-6-oxo-1,6-dihydropyrazin-2-yl)thio)-2-chlorophenyl)-2-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 154826511
N-(3-((5-(4-(aminomethyl)-4-methylpiperidin-1-yl)-6-oxo-1,6-dihydropyrazin-2-yl)thio)-2-chlorophenyl)-2-hydroxy-4-oxo-4H-pyrazino[1,2-a]pyrimidine-3-carboxamide
CID 154826514
N-(3-((5-(4-(aminomethyl)-4-methylpiperidin-1-yl)-6-oxo-1,6-dihydropyrazin-2-yl)thio)-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 154826517
N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 137251365
N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-1-[4-(aminomethyl)-4-fluoropiperidin-1-yl]propylideneamino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 145418446
N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 137251403
N-(2-chloro-3-sulfanylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 137251411
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 139509488
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 139509532
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide
CID 139509533
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 139509547

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate?
The IUPAC name of [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate (CID 145418443) is [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate.
What is the SMILES notation for [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate?
The canonical SMILES for [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate is [H]/N=C(Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl)/C(N)=N\C(=N\[H])N1CCC(C)(CN)CC1.
What is the InChIKey of [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate?
The InChIKey is LDGWACLDOGZAOI-BRPDVVIDSA-N. The full InChI is InChI=1S/C25H28ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24(30)33-19(28)20(29)39-15-6-4-5-14(18(15)26)31-21(36)17-22(37)32-16-7-2-3-10-35(16)23(17)38/h2-7,10,29,37H,8-9,11-13,27H2,1H3,(H,31,36)(H3,28,30,33)/b29-20-.
What are the key properties of [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate?
[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate has a molecular weight of 570.08 g/mol, XLogP of 2.73, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate is sourced from PubChem (CID 145418443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).