[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol

C32H36F2N6O3S — CID 134147801

IUPAC[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol
SMILESCCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3F)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H36F2N6O3S/c1-4-44(42,43)30-18-25(11-12-28(30)39-15-13-38(3)14-16-39)36-32-35-19-27(34)31(37-32)40(20-24-7-5-6-8-26(24)33)29-17-23(21-41)10-9-22(29)2/h5-12,17-19,41H,4,13-16,20-21H2,1-3H3,(H,35,36,37)
InChIKeyJYNFBQCZUVMNJC-UHFFFAOYSA-N
MW622.74 g/mol
LogP5.18
Rot. Bonds10

About [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol

[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol (PubChem CID 134147801) has the molecular formula C32H36F2N6O3S and a molecular weight of 622.74 g/mol. Its IUPAC name is [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol
PubChem CID134147801
Molecular FormulaC32H36F2N6O3S
Molecular Weight622.74 g/mol
Exact Mass622.25
IUPAC Name[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol
SMILESCCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3F)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H36F2N6O3S/c1-4-44(42,43)30-18-25(11-12-28(30)39-15-13-38(3)14-16-39)36-32-35-19-27(34)31(37-32)40(20-24-7-5-6-8-26(24)33)29-17-23(21-41)10-9-22(29)2/h5-12,17-19,41H,4,13-16,20-21H2,1-3H3,(H,35,36,37)
InChIKeyJYNFBQCZUVMNJC-UHFFFAOYSA-N
XLogP5.18
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol (CID 134147801) is [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol is CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3F)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol?
The InChIKey is JYNFBQCZUVMNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3S/c1-4-44(42,43)30-18-25(11-12-28(30)39-15-13-38(3)14-16-39)36-32-35-19-27(34)31(37-32)40(20-24-7-5-6-8-26(24)33)29-17-23(21-41)10-9-22(29)2/h5-12,17-19,41H,4,13-16,20-21H2,1-3H3,(H,35,36,37).
What are the key properties of [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol?
[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol has a molecular weight of 622.74 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol is sourced from PubChem (CID 134147801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).