N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide

C32H36FN5O2 — CID 171348514

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C
InChIInChI=1S/C32H36FN5O2/c1-22(2)38(23(3)4)19-18-34-31(39)25-10-13-27(14-11-25)36-32-35-17-16-29(37-32)28-15-12-26(33)20-30(28)40-21-24-8-6-5-7-9-24/h5-17,20,22-23H,18-19,21H2,1-4H3,(H,34,39)(H,35,36,37)
InChIKeyFJXYQEIZYBJVSF-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.45
Rot. Bonds12

About N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide

N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 171348514) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID171348514
Molecular FormulaC32H36FN5O2
Molecular Weight541.67 g/mol
Exact Mass541.29
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C
InChIInChI=1S/C32H36FN5O2/c1-22(2)38(23(3)4)19-18-34-31(39)25-10-13-27(14-11-25)36-32-35-17-16-29(37-32)28-15-12-26(33)20-30(28)40-21-24-8-6-5-7-9-24/h5-17,20,22-23H,18-19,21H2,1-4H3,(H,34,39)(H,35,36,37)
InChIKeyFJXYQEIZYBJVSF-UHFFFAOYSA-N
XLogP6.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide (CID 171348514) is N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide is CC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FJXYQEIZYBJVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-22(2)38(23(3)4)19-18-34-31(39)25-10-13-27(14-11-25)36-32-35-17-16-29(37-32)28-15-12-26(33)20-30(28)40-21-24-8-6-5-7-9-24/h5-17,20,22-23H,18-19,21H2,1-4H3,(H,34,39)(H,35,36,37).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide?
N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 541.67 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 171348514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).