4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide

C29H36F3N5O2 — CID 155551484

IUPAC4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)C[C@H](C)O)CC3)ccc2n1
InChIInChI=1S/C29H36F3N5O2/c1-16(38)15-37(4)28(39)20-7-5-19(6-8-20)21-9-10-26-25(13-21)27(36-18(3)35-26)34-17(2)22-11-23(29(30,31)32)14-24(33)12-22/h9-14,16-17,19-20,38H,5-8,15,33H2,1-4H3,(H,34,35,36)/t16-,17+,19?,20?/m0/s1
InChIKeyZDDLSRWPBUYEJY-QREPNTDJSA-N
MW543.63 g/mol
LogP5.83
Rot. Bonds7

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 155551484) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide
PubChem CID155551484
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)C[C@H](C)O)CC3)ccc2n1
InChIInChI=1S/C29H36F3N5O2/c1-16(38)15-37(4)28(39)20-7-5-19(6-8-20)21-9-10-26-25(13-21)27(36-18(3)35-26)34-17(2)22-11-23(29(30,31)32)14-24(33)12-22/h9-14,16-17,19-20,38H,5-8,15,33H2,1-4H3,(H,34,35,36)/t16-,17+,19?,20?/m0/s1
InChIKeyZDDLSRWPBUYEJY-QREPNTDJSA-N
XLogP5.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide (CID 155551484) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)C[C@H](C)O)CC3)ccc2n1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZDDLSRWPBUYEJY-QREPNTDJSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-16(38)15-37(4)28(39)20-7-5-19(6-8-20)21-9-10-26-25(13-21)27(36-18(3)35-26)34-17(2)22-11-23(29(30,31)32)14-24(33)12-22/h9-14,16-17,19-20,38H,5-8,15,33H2,1-4H3,(H,34,35,36)/t16-,17+,19?,20?/m0/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide?
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-[(2S)-2-hydroxypropyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 155551484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).