N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide

C28H37FN6O3 — CID 136652605

IUPACN-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NC1CC1)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(C)CC2)cc1F
InChIInChI=1S/C28H37FN6O3/c1-17(2)20-14-21(24(36)15-25(20)38-4)26(30)35(27(31)28(37)32-19-6-7-19)23-8-5-18(13-22(23)29)16-34-11-9-33(3)10-12-34/h5,8,13-15,17,19,30-31,36H,6-7,9-12,16H2,1-4H3,(H,32,37)/b30-26+,31-27+
InChIKeyKGSHKFCPOIIBQP-DFHJQSNHSA-N
MW524.64 g/mol
LogP3.50
Rot. Bonds7

About N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide

N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide (PubChem CID 136652605) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide
PubChem CID136652605
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC NameN-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NC1CC1)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(C)CC2)cc1F
InChIInChI=1S/C28H37FN6O3/c1-17(2)20-14-21(24(36)15-25(20)38-4)26(30)35(27(31)28(37)32-19-6-7-19)23-8-5-18(13-22(23)29)16-34-11-9-33(3)10-12-34/h5,8,13-15,17,19,30-31,36H,6-7,9-12,16H2,1-4H3,(H,32,37)/b30-26+,31-27+
InChIKeyKGSHKFCPOIIBQP-DFHJQSNHSA-N
XLogP3.50
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
CID 167018945
N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
CID 143939976
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136648956
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-phenylbutan-2-yl)urea
CID 55909734
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 75404732
5-chloro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55959163
N-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 84746066
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide?
The IUPAC name of N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide (CID 136652605) is N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide?
The canonical SMILES for N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide is [H]/N=C(\C(=O)NC1CC1)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(C)CC2)cc1F.
What is the InChIKey of N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide?
The InChIKey is KGSHKFCPOIIBQP-DFHJQSNHSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-17(2)20-14-21(24(36)15-25(20)38-4)26(30)35(27(31)28(37)32-19-6-7-19)23-8-5-18(13-22(23)29)16-34-11-9-33(3)10-12-34/h5,8,13-15,17,19,30-31,36H,6-7,9-12,16H2,1-4H3,(H,32,37)/b30-26+,31-27+.
What are the key properties of N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide?
N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide has a molecular weight of 524.64 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-fluoro-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide is sourced from PubChem (CID 136652605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).