1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

C38H52ClFN6O2 — CID 152501546

IUPAC1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3cn(C)nc3C)n2)cc1=O
InChIInChI=1S/C38H52ClFN6O2/c1-9-10-11-12-13-14-15-34(37(3,4)5)38(6,7)48-25-33(28-16-17-29(39)30(40)22-28)46-21-19-27(23-35(46)47)31-18-20-41-36(42-31)43-32-24-45(8)44-26(32)2/h16-24,33-34H,9-15,25H2,1-8H3,(H,41,42,43)/t33-,34?/m1/s1
InChIKeyYDONWRBQXFTLET-BONSOQDYSA-N
MW679.33 g/mol
LogP9.68
Rot. Bonds16

About 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 152501546) has the molecular formula C38H52ClFN6O2 and a molecular weight of 679.33 g/mol. Its IUPAC name is 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID152501546
Molecular FormulaC38H52ClFN6O2
Molecular Weight679.33 g/mol
Exact Mass678.38
IUPAC Name1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3cn(C)nc3C)n2)cc1=O
InChIInChI=1S/C38H52ClFN6O2/c1-9-10-11-12-13-14-15-34(37(3,4)5)38(6,7)48-25-33(28-16-17-29(39)30(40)22-28)46-21-19-27(23-35(46)47)31-18-20-41-36(42-31)43-32-24-45(8)44-26(32)2/h16-24,33-34H,9-15,25H2,1-8H3,(H,41,42,43)/t33-,34?/m1/s1
InChIKeyYDONWRBQXFTLET-BONSOQDYSA-N
XLogP9.68
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.33
LogP ≤ 59.68
H-Bond Donors ≤ 51
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 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 152501546) is 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is CCCCCCCCC(C(C)(C)C)C(C)(C)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3cn(C)nc3C)n2)cc1=O.
What is the InChIKey of 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is YDONWRBQXFTLET-BONSOQDYSA-N. The full InChI is InChI=1S/C38H52ClFN6O2/c1-9-10-11-12-13-14-15-34(37(3,4)5)38(6,7)48-25-33(28-16-17-29(39)30(40)22-28)46-21-19-27(23-35(46)47)31-18-20-41-36(42-31)43-32-24-45(8)44-26(32)2/h16-24,33-34H,9-15,25H2,1-8H3,(H,41,42,43)/t33-,34?/m1/s1.
What are the key properties of 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 679.33 g/mol, XLogP of 9.68, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(3-tert-butyl-2-methylundecan-2-yl)oxy-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 152501546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).