N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide

C25H27ClF3N5O4S — CID 122629193

IUPACN-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H27ClF3N5O4S/c1-15(2)39(36,37)21-9-5-4-8-18(21)32-22-17(26)14-31-24(34-22)33-19-13-16(10-11-20(19)38-3)7-6-12-30-23(35)25(27,28)29/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,30,35)(H2,31,32,33,34)
InChIKeyATIHNCGTGIFPNR-UHFFFAOYSA-N
MW586.04 g/mol
LogP5.42
Rot. Bonds11

About N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide

N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 122629193) has the molecular formula C25H27ClF3N5O4S and a molecular weight of 586.04 g/mol. Its IUPAC name is N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide
PubChem CID122629193
Molecular FormulaC25H27ClF3N5O4S
Molecular Weight586.04 g/mol
Exact Mass585.14
IUPAC NameN-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H27ClF3N5O4S/c1-15(2)39(36,37)21-9-5-4-8-18(21)32-22-17(26)14-31-24(34-22)33-19-13-16(10-11-20(19)38-3)7-6-12-30-23(35)25(27,28)29/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,30,35)(H2,31,32,33,34)
InChIKeyATIHNCGTGIFPNR-UHFFFAOYSA-N
XLogP5.42
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.04
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide (CID 122629193) is N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide is COc1ccc(CCCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is ATIHNCGTGIFPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4S/c1-15(2)39(36,37)21-9-5-4-8-18(21)32-22-17(26)14-31-24(34-22)33-19-13-16(10-11-20(19)38-3)7-6-12-30-23(35)25(27,28)29/h4-5,8-11,13-15H,6-7,12H2,1-3H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 586.04 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122629193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).