N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

C29H22F3N5OS — CID 70025237

IUPACN-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2cc([S@@](=O)c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5OS/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(39(38)23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32/h2-19H,1H3,(H,33,34,35)/t19?,39-/m0/s1
InChIKeyBCVNDTOSUKBZCH-USYWAWRLSA-N
MW545.59 g/mol
LogP6.96
Rot. Bonds7

About N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 70025237) has the molecular formula C29H22F3N5OS and a molecular weight of 545.59 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID70025237
Molecular FormulaC29H22F3N5OS
Molecular Weight545.59 g/mol
Exact Mass545.15
IUPAC NameN-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2cc([S@@](=O)c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5OS/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(39(38)23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32/h2-19H,1H3,(H,33,34,35)/t19?,39-/m0/s1
InChIKeyBCVNDTOSUKBZCH-USYWAWRLSA-N
XLogP6.96
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 70025237) is N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is CC(Nc1nccc(-c2cc([S@@](=O)c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is BCVNDTOSUKBZCH-USYWAWRLSA-N. The full InChI is InChI=1S/C29H22F3N5OS/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(39(38)23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32/h2-19H,1H3,(H,33,34,35)/t19?,39-/m0/s1.
What are the key properties of N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 545.59 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-[6-[(S)-phenylsulfinyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 70025237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).