5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine

C26H26ClF2N5O — CID 138613764

IUPAC5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
SMILESCC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Cl)cc(F)c2CCC1
InChIInChI=1S/C26H26ClF2N5O/c1-16-3-2-4-19-20(13-16)24(29)22(14-21(19)28)35-26-23(27)25(31-15-32-26)33-17-5-7-18(8-6-17)34-11-9-30-10-12-34/h5-8,13-15,30H,2-4,9-12H2,1H3,(H,31,32,33)
InChIKeyVUIVSLOUFUIZRD-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.09
Rot. Bonds5

About 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine

5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 138613764) has the molecular formula C26H26ClF2N5O and a molecular weight of 497.98 g/mol. Its IUPAC name is 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
PubChem CID138613764
Molecular FormulaC26H26ClF2N5O
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
SMILESCC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Cl)cc(F)c2CCC1
InChIInChI=1S/C26H26ClF2N5O/c1-16-3-2-4-19-20(13-16)24(29)22(14-21(19)28)35-26-23(27)25(31-15-32-26)33-17-5-7-18(8-6-17)34-11-9-30-10-12-34/h5-8,13-15,30H,2-4,9-12H2,1H3,(H,31,32,33)
InChIKeyVUIVSLOUFUIZRD-UHFFFAOYSA-N
XLogP6.09
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine (CID 138613764) is 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine is CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Cl)cc(F)c2CCC1.
What is the InChIKey of 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
The InChIKey is VUIVSLOUFUIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O/c1-16-3-2-4-19-20(13-16)24(29)22(14-21(19)28)35-26-23(27)25(31-15-32-26)33-17-5-7-18(8-6-17)34-11-9-30-10-12-34/h5-8,13-15,30H,2-4,9-12H2,1H3,(H,31,32,33).
What are the key properties of 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 497.98 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(1,4-difluoro-6-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 138613764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).