(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride

C23H24ClFN6O3 — CID 169268938

IUPAC(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC)c1oc2c(C(C)Nc3ccc(Cl)nc3/C(N)=N/O)cc(C)cc2c(=O)c1C
InChIInChI=1S/C23H24ClFN6O3/c1-10-7-13(12(3)29-16-5-6-17(24)30-18(16)23(27)31-33)21-14(8-10)19(32)11(2)20(34-21)15(9-28-4)22(25)26/h5-9,12,26,28-29,33H,1-4H3,(H2,27,31)/b15-9-,26-22-
InChIKeyMMMCYNSIZUCYFW-DJDVASEISA-N
MW486.94 g/mol
LogP4.23
Rot. Bonds7

About (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride

(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride (PubChem CID 169268938) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride.

Molecular Properties

Compound Name(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride
PubChem CID169268938
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC)c1oc2c(C(C)Nc3ccc(Cl)nc3/C(N)=N/O)cc(C)cc2c(=O)c1C
InChIInChI=1S/C23H24ClFN6O3/c1-10-7-13(12(3)29-16-5-6-17(24)30-18(16)23(27)31-33)21-14(8-10)19(32)11(2)20(34-21)15(9-28-4)22(25)26/h5-9,12,26,28-29,33H,1-4H3,(H2,27,31)/b15-9-,26-22-
InChIKeyMMMCYNSIZUCYFW-DJDVASEISA-N
XLogP4.23
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide
CID 169270491
6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 174166882
6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 169269724
(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride
CID 169269065
2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268693
3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide
CID 169269766
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 170671077
3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 169270372
tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 169269803
6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide
CID 174209321
3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 174166875
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride?
The IUPAC name of (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride (CID 169268938) is (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride.
What is the SMILES notation for (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride?
The canonical SMILES for (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride is [H]/N=C(F)/C(=C\NC)c1oc2c(C(C)Nc3ccc(Cl)nc3/C(N)=N/O)cc(C)cc2c(=O)c1C.
What is the InChIKey of (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride?
The InChIKey is MMMCYNSIZUCYFW-DJDVASEISA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-10-7-13(12(3)29-16-5-6-17(24)30-18(16)23(27)31-33)21-14(8-10)19(32)11(2)20(34-21)15(9-28-4)22(25)26/h5-9,12,26,28-29,33H,1-4H3,(H2,27,31)/b15-9-,26-22-.
What are the key properties of (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride?
(Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride has a molecular weight of 486.94 g/mol, XLogP of 4.23, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[8-[1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-3-(methylamino)prop-2-enimidoyl fluoride is sourced from PubChem (CID 169268938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).