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

C41H57F3N6O — CID 175810407

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-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(CC3CCC4(CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C41H57F3N6O/c1-26(31-21-32(41(42,43)44)23-33(45)22-31)47-39-36-24-35(38(51-3)25-37(36)48-27(2)49-39)30-4-6-34(7-5-30)50-18-10-29(11-19-50)20-28-8-12-40(13-9-28)14-16-46-17-15-40/h21-26,28-30,34,46H,4-20,45H2,1-3H3,(H,47,48,49)/t26-,30?,34?/m1/s1
InChIKeyYFUGCSRETROGSO-RWHIIUNGSA-N
MW706.94 g/mol
LogP9.41
Rot. Bonds8

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 175810407) has the molecular formula C41H57F3N6O and a molecular weight of 706.94 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-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-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine
PubChem CID175810407
Molecular FormulaC41H57F3N6O
Molecular Weight706.94 g/mol
Exact Mass706.45
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-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(CC3CCC4(CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C41H57F3N6O/c1-26(31-21-32(41(42,43)44)23-33(45)22-31)47-39-36-24-35(38(51-3)25-37(36)48-27(2)49-39)30-4-6-34(7-5-30)50-18-10-29(11-19-50)20-28-8-12-40(13-9-28)14-16-46-17-15-40/h21-26,28-30,34,46H,4-20,45H2,1-3H3,(H,47,48,49)/t26-,30?,34?/m1/s1
InChIKeyYFUGCSRETROGSO-RWHIIUNGSA-N
XLogP9.41
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine with MolForge

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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
5-[[1-(Naphthalen-2-ylmethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 44445435
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-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-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine (CID 175810407) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-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-azaspiro[5.5]undecan-9-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-azaspiro[5.5]undecan-9-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(CC3CCC4(CCNCC4)CC3)CC2)CC1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine?
The InChIKey is YFUGCSRETROGSO-RWHIIUNGSA-N. The full InChI is InChI=1S/C41H57F3N6O/c1-26(31-21-32(41(42,43)44)23-33(45)22-31)47-39-36-24-35(38(51-3)25-37(36)48-27(2)49-39)30-4-6-34(7-5-30)50-18-10-29(11-19-50)20-28-8-12-40(13-9-28)14-16-46-17-15-40/h21-26,28-30,34,46H,4-20,45H2,1-3H3,(H,47,48,49)/t26-,30?,34?/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-[4-[4-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 706.94 g/mol, XLogP of 9.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-azaspiro[5.5]undecan-9-ylmethyl)piperidin-1-yl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 175810407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).