N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide

C23H25ClFN9OS — CID 89339724

IUPACN'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide
SMILESC=NN(C)/C(=N\N)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
InChIInChI=1S/C23H25ClFN9OS/c1-27-32(2)21(31-26)15-12-16(29-19(13-15)30-23-28-6-11-36-23)14-33-7-9-34(10-8-33)22(35)17-4-3-5-18(24)20(17)25/h3-6,11-13H,1,7-10,14,26H2,2H3,(H,28,29,30)/b31-21-
InChIKeyFYEGPNPSFYIEMK-YQYKVWLJSA-N
MW530.03 g/mol
LogP3.20
Rot. Bonds7

About N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide

N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide (PubChem CID 89339724) has the molecular formula C23H25ClFN9OS and a molecular weight of 530.03 g/mol. Its IUPAC name is N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide.

Molecular Properties

Compound NameN'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide
PubChem CID89339724
Molecular FormulaC23H25ClFN9OS
Molecular Weight530.03 g/mol
Exact Mass529.16
IUPAC NameN'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide
SMILESC=NN(C)/C(=N\N)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1
InChIInChI=1S/C23H25ClFN9OS/c1-27-32(2)21(31-26)15-12-16(29-19(13-15)30-23-28-6-11-36-23)14-33-7-9-34(10-8-33)22(35)17-4-3-5-18(24)20(17)25/h3-6,11-13H,1,7-10,14,26H2,2H3,(H,28,29,30)/b31-21-
InChIKeyFYEGPNPSFYIEMK-YQYKVWLJSA-N
XLogP3.20
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide?
The IUPAC name of N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide (CID 89339724) is N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide.
What is the SMILES notation for N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide?
The canonical SMILES for N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide is C=NN(C)/C(=N\N)c1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.
What is the InChIKey of N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide?
The InChIKey is FYEGPNPSFYIEMK-YQYKVWLJSA-N. The full InChI is InChI=1S/C23H25ClFN9OS/c1-27-32(2)21(31-26)15-12-16(29-19(13-15)30-23-28-6-11-36-23)14-33-7-9-34(10-8-33)22(35)17-4-3-5-18(24)20(17)25/h3-6,11-13H,1,7-10,14,26H2,2H3,(H,28,29,30)/b31-21-.
What are the key properties of N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide?
N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide has a molecular weight of 530.03 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N-methyl-N-(methylideneamino)-6-(1,3-thiazol-2-ylamino)pyridine-4-carboximidamide is sourced from PubChem (CID 89339724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).