N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine

C40H56F3N7O — CID 175810146

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(N2CCC(CN3CCC4(CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C40H56F3N7O/c1-26(30-20-31(40(41,42)43)22-32(44)21-30)46-38-35-23-34(37(51-3)24-36(35)47-27(2)48-38)29-4-6-33(7-5-29)50-16-8-28(9-17-50)25-49-18-12-39(13-19-49)10-14-45-15-11-39/h20-24,26,28-29,33,45H,4-19,25,44H2,1-3H3,(H,46,47,48)/t26-,29?,33?/m1/s1
InChIKeyCYIYFXQCCOFVKL-PKWVSMGWSA-N
MW707.93 g/mol
LogP7.92
Rot. Bonds8

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 175810146) has the molecular formula C40H56F3N7O and a molecular weight of 707.93 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine
PubChem CID175810146
Molecular FormulaC40H56F3N7O
Molecular Weight707.93 g/mol
Exact Mass707.45
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(N2CCC(CN3CCC4(CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C40H56F3N7O/c1-26(30-20-31(40(41,42)43)22-32(44)21-30)46-38-35-23-34(37(51-3)24-36(35)47-27(2)48-38)29-4-6-33(7-5-29)50-16-8-28(9-17-50)25-49-18-12-39(13-19-49)10-14-45-15-11-39/h20-24,26,28-29,33,45H,4-19,25,44H2,1-3H3,(H,46,47,48)/t26-,29?,33?/m1/s1
InChIKeyCYIYFXQCCOFVKL-PKWVSMGWSA-N
XLogP7.92
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.93
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-Aminoquinazoline 12
CID 5330311
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 155818533
4-Quinazolinamine,2-chloro-5-methoxy-n-(2-methyl-2-phenylpropyl)-
CID 16051050
5-[[1-(Naphthalen-1-ylmethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25007431
5-[1-(3-Methylbenzyl)piperidin-4-ylmethoxy]quinazoline-2,4-diamine
CID 25007433
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-phenylpiperidin-1-yl)quinazolin-4-amine
CID 71738399
1-(4-Ethyl-7-methoxy-6-pyridin-4-ylquinazolin-2-yl)-3-methylbutan-1-amine
CID 121255731
N-(1-benzylpiperidin-4-yl)-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
CID 122580326
(8,8-Dimethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-pyrido[3,2-g]quinolin-2-yl)-(4-methoxy-benzyl)-amine
CID 9888073
6,7-Dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
CID 44532843
5-[[1-[(2-Fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
CID 44629648
7-methoxy-6-methyl-N-(1-methylpiperidin-4-yl)-2-morpholin-4-ylquinazolin-4-amine
CID 137635489

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine (CID 175810146) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(N2CCC(CN3CCC4(CCNCC4)CC3)CC2)CC1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine?
The InChIKey is CYIYFXQCCOFVKL-PKWVSMGWSA-N. The full InChI is InChI=1S/C40H56F3N7O/c1-26(30-20-31(40(41,42)43)22-32(44)21-30)46-38-35-23-34(37(51-3)24-36(35)47-27(2)48-38)29-4-6-33(7-5-29)50-16-8-28(9-17-50)25-49-18-12-39(13-19-49)10-14-45-15-11-39/h20-24,26,28-29,33,45H,4-19,25,44H2,1-3H3,(H,46,47,48)/t26-,29?,33?/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 707.93 g/mol, XLogP of 7.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 175810146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).