1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one

C24H30F3N7O — CID 167125698

IUPAC1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1cccc(C(F)(F)F)c1)c1c(N)ncnc1NCCCCCN1CCN(C(=O)C=C)CC1
InChIInChI=1S/C24H30F3N7O/c1-2-19(35)34-13-11-33(12-14-34)10-5-3-4-9-30-23-20(22(29)31-16-32-23)21(28)17-7-6-8-18(15-17)24(25,26)27/h2,6-8,15-16,28H,1,3-5,9-14H2,(H3,29,30,31,32)/b28-21+
InChIKeyLDDUJZJJYMQFEX-SGWCAAJKSA-N
MW489.55 g/mol
LogP3.41
Rot. Bonds10

About 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167125698) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167125698
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1cccc(C(F)(F)F)c1)c1c(N)ncnc1NCCCCCN1CCN(C(=O)C=C)CC1
InChIInChI=1S/C24H30F3N7O/c1-2-19(35)34-13-11-33(12-14-34)10-5-3-4-9-30-23-20(22(29)31-16-32-23)21(28)17-7-6-8-18(15-17)24(25,26)27/h2,6-8,15-16,28H,1,3-5,9-14H2,(H3,29,30,31,32)/b28-21+
InChIKeyLDDUJZJJYMQFEX-SGWCAAJKSA-N
XLogP3.41
TPSA111.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627588
6-N-(3-morpholin-4-ylpropyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143899
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
1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203319
N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842495
[4-(3-phenylpropyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanimine;dihydrochloride
CID 23468673
1-[5-[[6-amino-5-[4-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
CID 144914212
1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 138526185
6-N-(3-morpholin-4-ylpropyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143972
4-[4-amino-6-(pyrrolidin-3-ylamino)pyrimidine-5-carboximidoyl]benzaldehyde;N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 145011001
1-[(3R)-3-[4-amino-3-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496674
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 167125698) is 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C(\c1cccc(C(F)(F)F)c1)c1c(N)ncnc1NCCCCCN1CCN(C(=O)C=C)CC1.
What is the InChIKey of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LDDUJZJJYMQFEX-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-2-19(35)34-13-11-33(12-14-34)10-5-3-4-9-30-23-20(22(29)31-16-32-23)21(28)17-7-6-8-18(15-17)24(25,26)27/h2,6-8,15-16,28H,1,3-5,9-14H2,(H3,29,30,31,32)/b28-21+.
What are the key properties of 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 489.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[6-amino-5-[3-(trifluoromethyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167125698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).