N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine

C20H18F2N8S — CID 162757665

IUPACN-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine
SMILESCc1nc(CNc2ncccn2)sc1-c1cccc(-c2cc(F)c(N)c(NN)c2F)n1
InChIInChI=1S/C20H18F2N8S/c1-10-19(31-15(28-10)9-27-20-25-6-3-7-26-20)14-5-2-4-13(29-14)11-8-12(21)17(23)18(30-24)16(11)22/h2-8,30H,9,23-24H2,1H3,(H,25,26,27)
InChIKeyNVGOEABUEXORQZ-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.73
Rot. Bonds6

About N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine

N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine (PubChem CID 162757665) has the molecular formula C20H18F2N8S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine
PubChem CID162757665
Molecular FormulaC20H18F2N8S
Molecular Weight440.48 g/mol
Exact Mass440.13
IUPAC NameN-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine
SMILESCc1nc(CNc2ncccn2)sc1-c1cccc(-c2cc(F)c(N)c(NN)c2F)n1
InChIInChI=1S/C20H18F2N8S/c1-10-19(31-15(28-10)9-27-20-25-6-3-7-26-20)14-5-2-4-13(29-14)11-8-12(21)17(23)18(30-24)16(11)22/h2-8,30H,9,23-24H2,1H3,(H,25,26,27)
InChIKeyNVGOEABUEXORQZ-UHFFFAOYSA-N
XLogP3.73
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine (CID 162757665) is N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine is Cc1nc(CNc2ncccn2)sc1-c1cccc(-c2cc(F)c(N)c(NN)c2F)n1.
What is the InChIKey of N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is NVGOEABUEXORQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8S/c1-10-19(31-15(28-10)9-27-20-25-6-3-7-26-20)14-5-2-4-13(29-14)11-8-12(21)17(23)18(30-24)16(11)22/h2-8,30H,9,23-24H2,1H3,(H,25,26,27).
What are the key properties of N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine?
N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 440.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-(4-amino-2,5-difluoro-3-hydrazinylphenyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 162757665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).