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

C21H24ClFN6O — CID 44621649

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C21H24ClFN6O/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/h7-10,13-14,30H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyCTYUWTMJZYNUGK-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.11
Rot. Bonds5

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

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol (PubChem CID 44621649) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 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]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
PubChem CID44621649
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C21H24ClFN6O/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/h7-10,13-14,30H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyCTYUWTMJZYNUGK-UHFFFAOYSA-N
XLogP5.11
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]cyclohexan-1-ol?
The IUPAC name of 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) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol.
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]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCC(O)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]cyclohexan-1-ol?
The InChIKey is CTYUWTMJZYNUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/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/h7-10,13-14,30H,3-6H2,1-2H3,(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]cyclohexan-1-ol?
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol has a molecular weight of 430.92 g/mol, XLogP of 5.11, 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]cyclohexan-1-ol is sourced from PubChem (CID 44621649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).