N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C24H28ClN9O3S — CID 145418436

IUPACN-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC1(N)CCN(/C(N)=N/C(N)=C(\N)Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)CC1
InChIInChI=1S/C24H28ClN9O3S/c1-24(29)8-11-33(12-9-24)23(28)32-18(26)19(27)38-14-6-4-5-13(17(14)25)30-20(35)16-21(36)31-15-7-2-3-10-34(15)22(16)37/h2-7,10,36H,8-9,11-12,26-27,29H2,1H3,(H2,28,32)(H,30,35)/b19-18+
InChIKeyYLZHIVNDDKLBKM-VHEBQXMUSA-N
MW558.07 g/mol
LogP1.57
Rot. Bonds5

About N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 145418436) has the molecular formula C24H28ClN9O3S and a molecular weight of 558.07 g/mol. Its IUPAC name is N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID145418436
Molecular FormulaC24H28ClN9O3S
Molecular Weight558.07 g/mol
Exact Mass557.17
IUPAC NameN-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC1(N)CCN(/C(N)=N/C(N)=C(\N)Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)CC1
InChIInChI=1S/C24H28ClN9O3S/c1-24(29)8-11-33(12-9-24)23(28)32-18(26)19(27)38-14-6-4-5-13(17(14)25)30-20(35)16-21(36)31-15-7-2-3-10-34(15)22(16)37/h2-7,10,36H,8-9,11-12,26-27,29H2,1H3,(H2,28,32)(H,30,35)/b19-18+
InChIKeyYLZHIVNDDKLBKM-VHEBQXMUSA-N
XLogP1.57
TPSA203.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.07
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 145418436) is N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is CC1(N)CCN(/C(N)=N/C(N)=C(\N)Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)CC1.
What is the InChIKey of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is YLZHIVNDDKLBKM-VHEBQXMUSA-N. The full InChI is InChI=1S/C24H28ClN9O3S/c1-24(29)8-11-33(12-9-24)23(28)32-18(26)19(27)38-14-6-4-5-13(17(14)25)30-20(35)16-21(36)31-15-7-2-3-10-34(15)22(16)37/h2-7,10,36H,8-9,11-12,26-27,29H2,1H3,(H2,28,32)(H,30,35)/b19-18+.
What are the key properties of N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 558.07 g/mol, XLogP of 1.57, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145418436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).