[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium

C26H37ClN9O3S+ — CID 145418501

IUPAC[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium
SMILESC[NH2+]/C(Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl)=C(N)\N=C(/N)N1CCC(C)(CN)CC1
InChIInChI=1S/C26H36ClN9O3S/c1-26(14-28)9-12-35(13-10-26)25(30)34-20(29)23(31-2)40-16-7-5-6-15(19(16)27)32-21(37)18-22(38)33-17-8-3-4-11-36(17)24(18)39/h5-7,31,38H,3-4,8-14,28-29H2,1-2H3,(H2,30,34)(H,32,37)/p+1/b23-20+
InChIKeyJBHSKZGYEUPXHD-BSYVCWPDSA-O
MW591.16 g/mol
LogP0.94
Rot. Bonds7

About [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium

[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium (PubChem CID 145418501) has the molecular formula C26H37ClN9O3S+ and a molecular weight of 591.16 g/mol. Its IUPAC name is [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium.

Molecular Properties

Compound Name[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium
PubChem CID145418501
Molecular FormulaC26H37ClN9O3S+
Molecular Weight591.16 g/mol
Exact Mass590.24
IUPAC Name[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium
SMILESC[NH2+]/C(Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl)=C(N)\N=C(/N)N1CCC(C)(CN)CC1
InChIInChI=1S/C26H36ClN9O3S/c1-26(14-28)9-12-35(13-10-26)25(30)34-20(29)23(31-2)40-16-7-5-6-15(19(16)27)32-21(37)18-22(38)33-17-8-3-4-11-36(17)24(18)39/h5-7,31,38H,3-4,8-14,28-29H2,1-2H3,(H2,30,34)(H,32,37)/p+1/b23-20+
InChIKeyJBHSKZGYEUPXHD-BSYVCWPDSA-O
XLogP0.94
TPSA194.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 50.94
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'}

Analyze [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium with MolForge

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Related Compounds

N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 171473477
N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-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 175562050
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-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 154826511
N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 163272334
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride
CID 120807790
2-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid
CID 136837170
N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 145418523
N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 157215158
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
N-[2-chloro-3-(5-chloropyrazin-2-yl)sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 164745690
ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 58357449

Frequently Asked Questions

What is the IUPAC name of [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium?
The IUPAC name of [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium (CID 145418501) is [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium.
What is the SMILES notation for [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium?
The canonical SMILES for [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium is C[NH2+]/C(Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl)=C(N)\N=C(/N)N1CCC(C)(CN)CC1.
What is the InChIKey of [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium?
The InChIKey is JBHSKZGYEUPXHD-BSYVCWPDSA-O. The full InChI is InChI=1S/C26H36ClN9O3S/c1-26(14-28)9-12-35(13-10-26)25(30)34-20(29)23(31-2)40-16-7-5-6-15(19(16)27)32-21(37)18-22(38)33-17-8-3-4-11-36(17)24(18)39/h5-7,31,38H,3-4,8-14,28-29H2,1-2H3,(H2,30,34)(H,32,37)/p+1/b23-20+.
What are the key properties of [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium?
[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium has a molecular weight of 591.16 g/mol, XLogP of 0.94, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium is sourced from PubChem (CID 145418501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).