N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H28F3N7O — CID 145120433

IUPACN-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\C#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1NCC1CCN(C)C1
InChIInChI=1S/C28H28F3N7O/c1-17-6-8-22(37-27(39)20-4-3-5-21(12-20)28(29,30)31)13-19(17)7-9-23(32)24-25(33)35-16-36-26(24)34-14-18-10-11-38(2)15-18/h3-6,8,12-13,16,18,32H,10-11,14-15H2,1-2H3,(H,37,39)(H3,33,34,35,36)/b32-23+
InChIKeyZTEUPKOZVUULLB-AWSUPERCSA-N
MW535.57 g/mol
LogP4.42
Rot. Bonds6

About N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 145120433) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID145120433
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC NameN-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\C#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1NCC1CCN(C)C1
InChIInChI=1S/C28H28F3N7O/c1-17-6-8-22(37-27(39)20-4-3-5-21(12-20)28(29,30)31)13-19(17)7-9-23(32)24-25(33)35-16-36-26(24)34-14-18-10-11-38(2)15-18/h3-6,8,12-13,16,18,32H,10-11,14-15H2,1-2H3,(H,37,39)(H3,33,34,35,36)/b32-23+
InChIKeyZTEUPKOZVUULLB-AWSUPERCSA-N
XLogP4.42
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 145120421
N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 145120432
[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium
CID 145120356
3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386843
3-[3-[4-(ethylamino)-6-(methylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 145120301
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122419229
6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide
CID 145120569
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide
CID 122419242
1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 167125698
5-[3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl]prop-2-ynimidoyl]-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 145120285
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
CID 89266752

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 145120433) is N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is [H]/N=C(\C#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1NCC1CCN(C)C1.
What is the InChIKey of N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZTEUPKOZVUULLB-AWSUPERCSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-17-6-8-22(37-27(39)20-4-3-5-21(12-20)28(29,30)31)13-19(17)7-9-23(32)24-25(33)35-16-36-26(24)34-14-18-10-11-38(2)15-18/h3-6,8,12-13,16,18,32H,10-11,14-15H2,1-2H3,(H,37,39)(H3,33,34,35,36)/b32-23+.
What are the key properties of N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145120433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).