(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide

C26H42F3N7O — CID 177204269

IUPAC(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide
SMILESCCCC(CCC)N/C=C(CC)\C(N)=N\c1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C26H42F3N7O/c1-4-11-20(12-5-2)32-17-19(6-3)23(30)34-25-33-18-21(26(27,28)29)24(35-25)31-14-10-16-36-15-9-7-8-13-22(36)37/h17-18,20,32H,4-16H2,1-3H3,(H3,30,31,33,34,35)/b19-17-
InChIKeyRTYGCTYUWOWALF-ZPHPHTNESA-N
MW525.66 g/mol
LogP5.54
Rot. Bonds14

About (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide

(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide (PubChem CID 177204269) has the molecular formula C26H42F3N7O and a molecular weight of 525.66 g/mol. Its IUPAC name is (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide.

Molecular Properties

Compound Name(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide
PubChem CID177204269
Molecular FormulaC26H42F3N7O
Molecular Weight525.66 g/mol
Exact Mass525.34
IUPAC Name(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide
SMILESCCCC(CCC)N/C=C(CC)\C(N)=N\c1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1
InChIInChI=1S/C26H42F3N7O/c1-4-11-20(12-5-2)32-17-19(6-3)23(30)34-25-33-18-21(26(27,28)29)24(35-25)31-14-10-16-36-15-9-7-8-13-22(36)37/h17-18,20,32H,4-16H2,1-3H3,(H3,30,31,33,34,35)/b19-17-
InChIKeyRTYGCTYUWOWALF-ZPHPHTNESA-N
XLogP5.54
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyclopropyl-N'-[4-[[2-methyl-3-(2-oxoazepan-1-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-(octan-4-ylamino)prop-2-enimidamide;ethane;4-methyloctane
CID 177204288
1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155722344
N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide
CID 177204204
(Z)-2-cyclopropyl-N'-[4-[[2,2-dimethyl-3-(5-oxo-1,4-oxazocan-4-yl)propyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-heptan-4-ylpiperidin-4-yl)amino]prop-2-enimidamide
CID 177204188
1-[3-[[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335076
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
CID 177204191
1-[3-[[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335059
1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270350
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155722117
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080339

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide?
The IUPAC name of (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide (CID 177204269) is (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide.
What is the SMILES notation for (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide?
The canonical SMILES for (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide is CCCC(CCC)N/C=C(CC)\C(N)=N\c1ncc(C(F)(F)F)c(NCCCN2CCCCCC2=O)n1.
What is the InChIKey of (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide?
The InChIKey is RTYGCTYUWOWALF-ZPHPHTNESA-N. The full InChI is InChI=1S/C26H42F3N7O/c1-4-11-20(12-5-2)32-17-19(6-3)23(30)34-25-33-18-21(26(27,28)29)24(35-25)31-14-10-16-36-15-9-7-8-13-22(36)37/h17-18,20,32H,4-16H2,1-3H3,(H3,30,31,33,34,35)/b19-17-.
What are the key properties of (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide?
(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide has a molecular weight of 525.66 g/mol, XLogP of 5.54, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide is sourced from PubChem (CID 177204269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).