2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H29F6N5O4S2 — CID 87997165

IUPAC2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCC(S(C)(=O)=O)(S(C)(=O)=O)C1
InChIInChI=1S/C30H29F6N5O4S2/c1-18(41-15-5-13-28(17-41,46(2,42)43)47(3,44)45)26-39-24-16-19(25-23(30(34,35)36)6-4-14-37-25)7-12-22(24)27(40-26)38-21-10-8-20(9-11-21)29(31,32)33/h4,6-12,14,16,18H,5,13,15,17H2,1-3H3,(H,38,39,40)
InChIKeyMUHRMASFRZTULB-UHFFFAOYSA-N
MW701.72 g/mol
LogP6.42
Rot. Bonds7

About 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87997165) has the molecular formula C30H29F6N5O4S2 and a molecular weight of 701.72 g/mol. Its IUPAC name is 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID87997165
Molecular FormulaC30H29F6N5O4S2
Molecular Weight701.72 g/mol
Exact Mass701.16
IUPAC Name2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCC(S(C)(=O)=O)(S(C)(=O)=O)C1
InChIInChI=1S/C30H29F6N5O4S2/c1-18(41-15-5-13-28(17-41,46(2,42)43)47(3,44)45)26-39-24-16-19(25-23(30(34,35)36)6-4-14-37-25)7-12-22(24)27(40-26)38-21-10-8-20(9-11-21)29(31,32)33/h4,6-12,14,16,18H,5,13,15,17H2,1-3H3,(H,38,39,40)
InChIKeyMUHRMASFRZTULB-UHFFFAOYSA-N
XLogP6.42
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.72
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 87997165) is 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC(c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)N1CCCC(S(C)(=O)=O)(S(C)(=O)=O)C1.
What is the InChIKey of 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is MUHRMASFRZTULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O4S2/c1-18(41-15-5-13-28(17-41,46(2,42)43)47(3,44)45)26-39-24-16-19(25-23(30(34,35)36)6-4-14-37-25)7-12-22(24)27(40-26)38-21-10-8-20(9-11-21)29(31,32)33/h4,6-12,14,16,18H,5,13,15,17H2,1-3H3,(H,38,39,40).
What are the key properties of 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 701.72 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87997165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).