4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol

C21H18ClFN6S — CID 70835638

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(S)cc4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C21H18ClFN6S/c1-11-7-18(17(23)9-15(11)13-3-5-14(30)6-4-13)25-21-24-10-16(22)20(27-21)26-19-8-12(2)28-29-19/h3-10,30H,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyRHZDEWJNHIXITP-UHFFFAOYSA-N
MW440.94 g/mol
LogP6.05
Rot. Bonds5

About 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol (PubChem CID 70835638) has the molecular formula C21H18ClFN6S and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
PubChem CID70835638
Molecular FormulaC21H18ClFN6S
Molecular Weight440.94 g/mol
Exact Mass440.10
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(S)cc4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C21H18ClFN6S/c1-11-7-18(17(23)9-15(11)13-3-5-14(30)6-4-13)25-21-24-10-16(22)20(27-21)26-19-8-12(2)28-29-19/h3-10,30H,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyRHZDEWJNHIXITP-UHFFFAOYSA-N
XLogP6.05
TPSA78.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 89203216
5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44621312
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide
CID 70835711
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263883
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
5-chloro-2-N-[2,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44621650
5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 152557279
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide
CID 25264976
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58254950
5-chloro-2-N-(3-methylcinnolin-5-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 67167332
5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 153148509
5-chloro-2-N-[(5-fluoropyrimidin-2-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 50993640

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol (CID 70835638) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol is Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(S)cc4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol?
The InChIKey is RHZDEWJNHIXITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6S/c1-11-7-18(17(23)9-15(11)13-3-5-14(30)6-4-13)25-21-24-10-16(22)20(27-21)26-19-8-12(2)28-29-19/h3-10,30H,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol?
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol has a molecular weight of 440.94 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol is sourced from PubChem (CID 70835638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).