2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C27H30ClF4N5 — CID 163781570

IUPAC2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCC3(CC2)C[C@H]3NCc2cc(C(F)(F)F)cc(Cl)c2F)nc2ccccc12
InChIInChI=1S/C27H30ClF4N5/c1-37(2)24-19-5-3-4-6-21(19)35-25(36-24)34-14-16-7-9-26(10-8-16)13-22(26)33-15-17-11-18(27(30,31)32)12-20(28)23(17)29/h3-6,11-12,16,22,33H,7-10,13-15H2,1-2H3,(H,34,35,36)/t16?,22-,26?/m1/s1
InChIKeyMPADVNANMZOPBJ-ASDDWOFTSA-N
MW536.02 g/mol
LogP6.66
Rot. Bonds7

About 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 163781570) has the molecular formula C27H30ClF4N5 and a molecular weight of 536.02 g/mol. Its IUPAC name is 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID163781570
Molecular FormulaC27H30ClF4N5
Molecular Weight536.02 g/mol
Exact Mass535.21
IUPAC Name2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCC3(CC2)C[C@H]3NCc2cc(C(F)(F)F)cc(Cl)c2F)nc2ccccc12
InChIInChI=1S/C27H30ClF4N5/c1-37(2)24-19-5-3-4-6-21(19)35-25(36-24)34-14-16-7-9-26(10-8-16)13-22(26)33-15-17-11-18(27(30,31)32)12-20(28)23(17)29/h3-6,11-12,16,22,33H,7-10,13-15H2,1-2H3,(H,34,35,36)/t16?,22-,26?/m1/s1
InChIKeyMPADVNANMZOPBJ-ASDDWOFTSA-N
XLogP6.66
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine with MolForge

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Related Compounds

2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228403
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 142228779
3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide
CID 142228789
N,N-dimethyl-2-[3-[2-(pyridin-2-ylmethylamino)spiro[2.5]octan-6-yl]propyl]quinazolin-4-amine
CID 142229280
5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 142229593
CID 162599103
CID 162599103
4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 68850271
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 142231211
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 59818434
4-N,4-N-dimethyl-2-N-[[4-[[(5-methyl-2,3-dihydro-1H-imidazol-4-yl)methylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142229651

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 163781570) is 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(NCC2CCC3(CC2)C[C@H]3NCc2cc(C(F)(F)F)cc(Cl)c2F)nc2ccccc12.
What is the InChIKey of 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is MPADVNANMZOPBJ-ASDDWOFTSA-N. The full InChI is InChI=1S/C27H30ClF4N5/c1-37(2)24-19-5-3-4-6-21(19)35-25(36-24)34-14-16-7-9-26(10-8-16)13-22(26)33-15-17-11-18(27(30,31)32)12-20(28)23(17)29/h3-6,11-12,16,22,33H,7-10,13-15H2,1-2H3,(H,34,35,36)/t16?,22-,26?/m1/s1.
What are the key properties of 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 536.02 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(2R)-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methylamino]spiro[2.5]octan-6-yl]methyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 163781570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).