US10087148, Example 10

C28H25N5O2S — CID 121378086

IUPACN-[4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCC(C4=CC=CC=C4)C5=CC=NC=C5
InChIInChI=1S/C28H25N5O2S/c1-36(34,35)33-23-13-11-22(12-14-23)27-31-26-10-6-5-9-24(26)28(32-27)30-19-25(20-7-3-2-4-8-20)21-15-17-29-18-16-21/h2-18,25,33H,19H2,1H3,(H,30,31,32)
InChIKeyUEIGDVJRFIBOPR-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.80
Rot. Bonds8

About US10087148, Example 10

US10087148, Example 10 (PubChem CID 121378086) has the molecular formula C28H25N5O2S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameUS10087148, Example 10
PubChem CID121378086
Molecular FormulaC28H25N5O2S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC NameN-[4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCC(C4=CC=CC=C4)C5=CC=NC=C5
InChIInChI=1S/C28H25N5O2S/c1-36(34,35)33-23-13-11-22(12-14-23)27-31-26-10-6-5-9-24(26)28(32-27)30-19-25(20-7-3-2-4-8-20)21-15-17-29-18-16-21/h2-18,25,33H,19H2,1H3,(H,30,31,32)
InChIKeyUEIGDVJRFIBOPR-UHFFFAOYSA-N
XLogP4.80
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity769

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of US10087148, Example 10?
The IUPAC name of US10087148, Example 10 (CID 121378086) is N-[4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for US10087148, Example 10?
The canonical SMILES for US10087148, Example 10 is CS(=O)(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCC(C4=CC=CC=C4)C5=CC=NC=C5.
What is the InChIKey of US10087148, Example 10?
The InChIKey is UEIGDVJRFIBOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-36(34,35)33-23-13-11-22(12-14-23)27-31-26-10-6-5-9-24(26)28(32-27)30-19-25(20-7-3-2-4-8-20)21-15-17-29-18-16-21/h2-18,25,33H,19H2,1H3,(H,30,31,32).
What are the key properties of US10087148, Example 10?
US10087148, Example 10 has a molecular weight of 495.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US10087148, Example 10 is sourced from PubChem (CID 121378086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).