Aminopyrimidine amide, 18

C31H29F4N7O2 — CID 16118193

IUPAC5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)F)C(F)(F)F)C(=O)NC3=CN=C(N=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChIInChI=1S/C31H29F4N7O2/c1-19-3-4-24(38-28(43)20-13-21(31(33,34)35)15-22(32)14-20)16-27(19)29(44)39-25-17-36-30(37-18-25)40-23-5-7-26(8-6-23)42-11-9-41(2)10-12-42/h3-8,13-18H,9-12H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKeyJIMJOFDKLFAAOU-UHFFFAOYSA-N
MW607.60 g/mol
LogP5.00
Rot. Bonds7

About Aminopyrimidine amide, 18

Aminopyrimidine amide, 18 (PubChem CID 16118193) has the molecular formula C31H29F4N7O2 and a molecular weight of 607.60 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameAminopyrimidine amide, 18
PubChem CID16118193
Molecular FormulaC31H29F4N7O2
Molecular Weight607.60 g/mol
Exact Mass607.23
IUPAC Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide
SMILESCC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)F)C(F)(F)F)C(=O)NC3=CN=C(N=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChIInChI=1S/C31H29F4N7O2/c1-19-3-4-24(38-28(43)20-13-21(31(33,34)35)15-22(32)14-20)16-27(19)29(44)39-25-17-36-30(37-18-25)40-23-5-7-26(8-6-23)42-11-9-41(2)10-12-42/h3-8,13-18H,9-12H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKeyJIMJOFDKLFAAOU-UHFFFAOYSA-N
XLogP5.00
TPSA102.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity950

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Bafetinib
CID 11387605
Flumatinib
CID 46848036
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
Jnk-IN-8
CID 57340686
6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016

Frequently Asked Questions

What is the IUPAC name of Aminopyrimidine amide, 18?
The IUPAC name of Aminopyrimidine amide, 18 (CID 16118193) is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for Aminopyrimidine amide, 18?
The canonical SMILES for Aminopyrimidine amide, 18 is CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)F)C(F)(F)F)C(=O)NC3=CN=C(N=C3)NC4=CC=C(C=C4)N5CCN(CC5)C.
What is the InChIKey of Aminopyrimidine amide, 18?
The InChIKey is JIMJOFDKLFAAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N7O2/c1-19-3-4-24(38-28(43)20-13-21(31(33,34)35)15-22(32)14-20)16-27(19)29(44)39-25-17-36-30(37-18-25)40-23-5-7-26(8-6-23)42-11-9-41(2)10-12-42/h3-8,13-18H,9-12H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40).
What are the key properties of Aminopyrimidine amide, 18?
Aminopyrimidine amide, 18 has a molecular weight of 607.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Aminopyrimidine amide, 18 is sourced from PubChem (CID 16118193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).