2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C19H25N9S — CID 138461050

IUPAC2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NN)cc3)n2)n[nH]1
InChIInChI=1S/C19H25N9S/c1-13-11-17(26-25-13)21-16-12-18(28-9-7-27(2)8-10-28)23-19(22-16)29-15-5-3-14(24-20)4-6-15/h3-6,11-12,24H,7-10,20H2,1-2H3,(H2,21,22,23,25,26)
InChIKeyCUHDUNZQRJSTDY-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.44
Rot. Bonds6

About 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 138461050) has the molecular formula C19H25N9S and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID138461050
Molecular FormulaC19H25N9S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC Name2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NN)cc3)n2)n[nH]1
InChIInChI=1S/C19H25N9S/c1-13-11-17(26-25-13)21-16-12-18(28-9-7-27(2)8-10-28)23-19(22-16)29-15-5-3-14(24-20)4-6-15/h3-6,11-12,24H,7-10,20H2,1-2H3,(H2,21,22,23,25,26)
InChIKeyCUHDUNZQRJSTDY-UHFFFAOYSA-N
XLogP2.44
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138633763
N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10254680
2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one
CID 58263786
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138665084
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 59420752
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 59420712
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
CID 138644146
6-(4-tert-butylpiperazin-1-yl)-2-(1-methylbenzimidazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25102091
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
6-(4-tert-butylpiperazin-1-yl)-2-(1-methylindazol-5-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
CID 157496873

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 138461050) is 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NN)cc3)n2)n[nH]1.
What is the InChIKey of 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is CUHDUNZQRJSTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9S/c1-13-11-17(26-25-13)21-16-12-18(28-9-7-27(2)8-10-28)23-19(22-16)29-15-5-3-14(24-20)4-6-15/h3-6,11-12,24H,7-10,20H2,1-2H3,(H2,21,22,23,25,26).
What are the key properties of 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 411.54 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 138461050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).