[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

C31H39F3N6O2 — CID 148939374

IUPAC[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C31H39F3N6O2/c1-18(22-13-23(31(32,33)34)15-24(35)14-22)36-29-26-16-25(28(42-4)17-27(26)37-19(2)38-29)20-5-7-21(8-6-20)30(41)40-11-9-39(3)10-12-40/h13-18,20-21H,5-12,35H2,1-4H3,(H,36,37,38)/t18-,20?,21?/m1/s1
InChIKeyPNPCGCHOXGYKBF-KMFTYDHNSA-N
MW584.69 g/mol
LogP5.77
Rot. Bonds6

About [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 148939374) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID148939374
Molecular FormulaC31H39F3N6O2
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Name[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C31H39F3N6O2/c1-18(22-13-23(31(32,33)34)15-24(35)14-22)36-29-26-16-25(28(42-4)17-27(26)37-19(2)38-29)20-5-7-21(8-6-20)30(41)40-11-9-39(3)10-12-40/h13-18,20-21H,5-12,35H2,1-4H3,(H,36,37,38)/t18-,20?,21?/m1/s1
InChIKeyPNPCGCHOXGYKBF-KMFTYDHNSA-N
XLogP5.77
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 55.77
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 [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (CID 148939374) is [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PNPCGCHOXGYKBF-KMFTYDHNSA-N. The full InChI is InChI=1S/C31H39F3N6O2/c1-18(22-13-23(31(32,33)34)15-24(35)14-22)36-29-26-16-25(28(42-4)17-27(26)37-19(2)38-29)20-5-7-21(8-6-20)30(41)40-11-9-39(3)10-12-40/h13-18,20-21H,5-12,35H2,1-4H3,(H,36,37,38)/t18-,20?,21?/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 584.69 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 148939374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).