(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

C40H72F3N7O — CID 177204288

IUPAC(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
SMILESCC.CCCCC(C)CCC.CCCCC(CCC)N/C=C(C(\N)=N\c1ncc(C(F)(F)F)c(NCC(C)CN2CCCCCC2=O)n1)/C1CC1
InChIInChI=1S/C29H46F3N7O.C9H20.C2H6/c1-4-6-11-22(10-5-2)34-17-23(21-13-14-21)26(33)37-28-36-18-24(29(30,31)32)27(38-28)35-16-20(3)19-39-15-9-7-8-12-25(39)40;1-4-6-8-9(3)7-5-2;1-2/h17-18,20-22,34H,4-16,19H2,1-3H3,(H3,33,35,36,37,38);9H,4-8H2,1-3H3;1-2H3/b23-17-;;
InChIKeyGCAGUKZEVLQMBC-PKJXIURQSA-N
MW724.06 g/mol
LogP10.82
Rot. Bonds20

About (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

(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 (PubChem CID 177204288) has the molecular formula C40H72F3N7O and a molecular weight of 724.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177204288
Molecular FormulaC40H72F3N7O
Molecular Weight724.06 g/mol
Exact Mass723.58
IUPAC Name(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
SMILESCC.CCCCC(C)CCC.CCCCC(CCC)N/C=C(C(\N)=N\c1ncc(C(F)(F)F)c(NCC(C)CN2CCCCCC2=O)n1)/C1CC1
InChIInChI=1S/C29H46F3N7O.C9H20.C2H6/c1-4-6-11-22(10-5-2)34-17-23(21-13-14-21)26(33)37-28-36-18-24(29(30,31)32)27(38-28)35-16-20(3)19-39-15-9-7-8-12-25(39)40;1-4-6-8-9(3)7-5-2;1-2/h17-18,20-22,34H,4-16,19H2,1-3H3,(H3,33,35,36,37,38);9H,4-8H2,1-3H3;1-2H3/b23-17-;;
InChIKeyGCAGUKZEVLQMBC-PKJXIURQSA-N
XLogP10.82
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.06
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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

(2Z)-2-[(heptan-4-ylamino)methylidene]-N'-[4-[3-(2-oxoazepan-1-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]butanimidamide
CID 177204269
(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
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
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-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155722344
(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 95343584
1-(2-ethylhexyl)azepan-2-one
CID 15001204
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-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335076
1-[(2S)-2-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one
CID 94210794
1-(3-amino-2-methylpropyl)piperidin-2-one
CID 43367864
N-(1-aminohexan-2-yl)-2-(2-oxopiperidin-1-yl)acetamide;hydrochloride
CID 119667628

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CCCCC(C)CCC.CCCCC(CCC)N/C=C(C(\N)=N\c1ncc(C(F)(F)F)c(NCC(C)CN2CCCCCC2=O)n1)/C1CC1.
What is the InChIKey of (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?
The InChIKey is GCAGUKZEVLQMBC-PKJXIURQSA-N. The full InChI is InChI=1S/C29H46F3N7O.C9H20.C2H6/c1-4-6-11-22(10-5-2)34-17-23(21-13-14-21)26(33)37-28-36-18-24(29(30,31)32)27(38-28)35-16-20(3)19-39-15-9-7-8-12-25(39)40;1-4-6-8-9(3)7-5-2;1-2/h17-18,20-22,34H,4-16,19H2,1-3H3,(H3,33,35,36,37,38);9H,4-8H2,1-3H3;1-2H3/b23-17-;;.
What are the key properties of (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?
(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 has a molecular weight of 724.06 g/mol, XLogP of 10.82, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177204288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).