N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide

C25H30F3N5O3S — CID 170145975

IUPACN-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(OCCN(C)S(=O)(=O)C3CCC3)ccc2n1
InChIInChI=1S/C25H30F3N5O3S/c1-15(17-11-18(25(26,27)28)13-19(29)12-17)30-24-22-14-20(7-8-23(22)31-16(2)32-24)36-10-9-33(3)37(34,35)21-5-4-6-21/h7-8,11-15,21H,4-6,9-10,29H2,1-3H3,(H,30,31,32)/t15-/m1/s1
InChIKeyMZRXRCJFUDBYLW-OAHLLOKOSA-N
MW537.61 g/mol
LogP4.91
Rot. Bonds9

About N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide

N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide (PubChem CID 170145975) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide
PubChem CID170145975
Molecular FormulaC25H30F3N5O3S
Molecular Weight537.61 g/mol
Exact Mass537.20
IUPAC NameN-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(OCCN(C)S(=O)(=O)C3CCC3)ccc2n1
InChIInChI=1S/C25H30F3N5O3S/c1-15(17-11-18(25(26,27)28)13-19(29)12-17)30-24-22-14-20(7-8-23(22)31-16(2)32-24)36-10-9-33(3)37(34,35)21-5-4-6-21/h7-8,11-15,21H,4-6,9-10,29H2,1-3H3,(H,30,31,32)/t15-/m1/s1
InChIKeyMZRXRCJFUDBYLW-OAHLLOKOSA-N
XLogP4.91
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?
The IUPAC name of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide (CID 170145975) is N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide.
What is the SMILES notation for N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?
The canonical SMILES for N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(OCCN(C)S(=O)(=O)C3CCC3)ccc2n1.
What is the InChIKey of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?
The InChIKey is MZRXRCJFUDBYLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-15(17-11-18(25(26,27)28)13-19(29)12-17)30-24-22-14-20(7-8-23(22)31-16(2)32-24)36-10-9-33(3)37(34,35)21-5-4-6-21/h7-8,11-15,21H,4-6,9-10,29H2,1-3H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide?
N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide has a molecular weight of 537.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]oxyethyl]-N-methylcyclobutanesulfonamide is sourced from PubChem (CID 170145975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).