CID 162599103

C29H35BF3N5O — CID 162599103

IUPAC—
SMILES[B]c1ccc(CCCCNC2CCC3(CC2)CC3Nc2nc(N(C)C)c3ccccc3n2)c(OC(F)(F)F)c1
InChIInChI=1S/C29H35BF3N5O/c1-38(2)26-22-8-3-4-9-23(22)35-27(37-26)36-25-18-28(25)14-12-21(13-15-28)34-16-6-5-7-19-10-11-20(30)17-24(19)39-29(31,32)33/h3-4,8-11,17,21,25,34H,5-7,12-16,18H2,1-2H3,(H,35,36,37)
InChIKeyVLILQCYGEWMNKX-UHFFFAOYSA-N
MW537.44 g/mol
LogP5.11
Rot. Bonds10

About CID 162599103

CID 162599103 (PubChem CID 162599103) has the molecular formula C29H35BF3N5O and a molecular weight of 537.44 g/mol.

Molecular Properties

Compound NameCID 162599103
PubChem CID162599103
Molecular FormulaC29H35BF3N5O
Molecular Weight537.44 g/mol
Exact Mass537.29
IUPAC Name—
SMILES[B]c1ccc(CCCCNC2CCC3(CC2)CC3Nc2nc(N(C)C)c3ccccc3n2)c(OC(F)(F)F)c1
InChIInChI=1S/C29H35BF3N5O/c1-38(2)26-22-8-3-4-9-23(22)35-27(37-26)36-25-18-28(25)14-12-21(13-15-28)34-16-6-5-7-19-10-11-20(30)17-24(19)39-29(31,32)33/h3-4,8-11,17,21,25,34H,5-7,12-16,18H2,1-2H3,(H,35,36,37)
InChIKeyVLILQCYGEWMNKX-UHFFFAOYSA-N
XLogP5.11
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide
CID 142230460
2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
CID 87598214
N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 142231211
N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-4-methylbenzamide
CID 142230676
2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
CID 68848328
(E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide
CID 142228271
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
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
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine
CID 90758038
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583

Frequently Asked Questions

What is the IUPAC name of CID 162599103?
The IUPAC name of CID 162599103 (CID 162599103) is not available.
What is the SMILES notation for CID 162599103?
The canonical SMILES for CID 162599103 is [B]c1ccc(CCCCNC2CCC3(CC2)CC3Nc2nc(N(C)C)c3ccccc3n2)c(OC(F)(F)F)c1.
What is the InChIKey of CID 162599103?
The InChIKey is VLILQCYGEWMNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BF3N5O/c1-38(2)26-22-8-3-4-9-23(22)35-27(37-26)36-25-18-28(25)14-12-21(13-15-28)34-16-6-5-7-19-10-11-20(30)17-24(19)39-29(31,32)33/h3-4,8-11,17,21,25,34H,5-7,12-16,18H2,1-2H3,(H,35,36,37).
What are the key properties of CID 162599103?
CID 162599103 has a molecular weight of 537.44 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162599103 is sourced from PubChem (CID 162599103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).